Molecule SMILES: CC1(CCC=C1)OC=O
Rotational constants A, B, C (GHz): 2.71926, 1.18629, 1.06593
Dipole moment mu (Debye): 4.4387
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1221.8554
Zero-point vibrational energy (Hartree): 0.158176
Internal energy at 0 K (Hartree): -423.066007
Internal energy at 298.15 K (Hartree): -423.057101
Enthalpy at 298.15 K (Hartree): -423.056157
Free energy at 298.15 K (Hartree): -423.099932
Heat capacity at 298.15 K (cal/mol K): 33.003
Atomization energy at 0 K (kcal/mol): -1886.7407229351
Atomization energy at 298.15 K (kcal/mol): -1898.0390224801
Atomization enthalpy at 298.15 K (kcal/mol): -1908.707930498
Atomization free energy at 298.15 K (kcal/mol): -1758.5180439111