Molecule SMILES: CC1(C=O)C2CCOC12
Rotational constants A, B, C (GHz): 3.59655, 1.14807, 1.12238
Dipole moment mu (Debye): 3.5189
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1160.4003
Zero-point vibrational energy (Hartree): 0.159176
Internal energy at 0 K (Hartree): -423.027464
Internal energy at 298.15 K (Hartree): -423.018956
Enthalpy at 298.15 K (Hartree): -423.018012
Free energy at 298.15 K (Hartree): -423.060654
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1862.5546435481
Atomization energy at 298.15 K (kcal/mol): -1874.102691675
Atomization enthalpy at 298.15 K (kcal/mol): -1884.771599693
Atomization free energy at 298.15 K (kcal/mol): -1733.870745409