Molecule SMILES: CC1(COC1)CC=O
Rotational constants A, B, C (GHz): 4.05739, 1.24996, 1.15743
Dipole moment mu (Debye): 1.3896
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1074.245
Zero-point vibrational energy (Hartree): 0.151641
Internal energy at 0 K (Hartree): -384.926845
Internal energy at 298.15 K (Hartree): -384.918197
Enthalpy at 298.15 K (Hartree): -384.917253
Free energy at 298.15 K (Hartree): -384.960886
Heat capacity at 298.15 K (cal/mol K): 30.418
Atomization energy at 0 K (kcal/mol): -1703.2633664251
Atomization energy at 298.15 K (kcal/mol): -1713.8343830391
Atomization enthalpy at 298.15 K (kcal/mol): -1723.910922561
Atomization free energy at 298.15 K (kcal/mol): -1584.2405968501