Molecule SMILES: CC12CCOC1C2C=O
Rotational constants A, B, C (GHz): 2.20398, 1.47526, 1.14842
Dipole moment mu (Debye): 3.8712
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1149.2447
Zero-point vibrational energy (Hartree): 0.158691
Internal energy at 0 K (Hartree): -423.025702
Internal energy at 298.15 K (Hartree): -423.016958
Enthalpy at 298.15 K (Hartree): -423.016014
Free energy at 298.15 K (Hartree): -423.059446
Heat capacity at 298.15 K (cal/mol K): 32.159
Atomization energy at 0 K (kcal/mol): -1861.4489726901
Atomization energy at 298.15 K (kcal/mol): -1872.848928693
Atomization enthalpy at 298.15 K (kcal/mol): -1883.517836711
Atomization free energy at 298.15 K (kcal/mol): -1733.112714537