Molecule SMILES: CC1=C(CCOC1)C=O
Rotational constants A, B, C (GHz): 2.33167, 1.43944, 0.92406
Dipole moment mu (Debye): 3.0586
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1251.3275
Zero-point vibrational energy (Hartree): 0.159036
Internal energy at 0 K (Hartree): -423.053103
Internal energy at 298.15 K (Hartree): -423.044281
Enthalpy at 298.15 K (Hartree): -423.043337
Free energy at 298.15 K (Hartree): -423.086767
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1878.6433467991
Atomization energy at 298.15 K (kcal/mol): -1889.9943571001
Atomization enthalpy at 298.15 K (kcal/mol): -1900.663265118
Atomization free energy at 298.15 K (kcal/mol): -1750.2568879261