Molecule SMILES: CCOC1(CC1O)C=O
Rotational constants A, B, C (GHz): 1.88662, 1.40398, 0.95904
Dipole moment mu (Debye): 2.3169
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1295.1318
Zero-point vibrational energy (Hartree): 0.155702
Internal energy at 0 K (Hartree): -460.145376
Internal energy at 298.15 K (Hartree): -460.135499
Enthalpy at 298.15 K (Hartree): -460.134554
Free energy at 298.15 K (Hartree): -460.180508
Heat capacity at 298.15 K (cal/mol K): 35.658
Atomization energy at 0 K (kcal/mol): -1799.8696319931
Atomization energy at 298.15 K (kcal/mol): -1810.55799279
Atomization enthalpy at 298.15 K (kcal/mol): -1821.226273299
Atomization free energy at 298.15 K (kcal/mol): -1672.14833266