Molecule SMILES: CCC1(C)OC(=O)C=C1
Rotational constants A, B, C (GHz): 2.76792, 1.26719, 1.11406
Dipole moment mu (Debye): 4.7134
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1188.415
Zero-point vibrational energy (Hartree): 0.158365
Internal energy at 0 K (Hartree): -423.090085
Internal energy at 298.15 K (Hartree): -423.081218
Enthalpy at 298.15 K (Hartree): -423.080274
Free energy at 298.15 K (Hartree): -423.123497
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -1901.8498846371
Atomization energy at 298.15 K (kcal/mol): -1913.172657033
Atomization enthalpy at 298.15 K (kcal/mol): -1923.841565051
Atomization free energy at 298.15 K (kcal/mol): -1773.305293496