Molecule SMILES: CC1C=C(C)C(=O)C1O
Rotational constants A, B, C (GHz): 2.34601, 1.5518, 1.04634
Dipole moment mu (Debye): 2.9394
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1181.9614
Zero-point vibrational energy (Hartree): 0.158221
Internal energy at 0 K (Hartree): -423.072099
Internal energy at 298.15 K (Hartree): -423.062799
Enthalpy at 298.15 K (Hartree): -423.061855
Free energy at 298.15 K (Hartree): -423.106115
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -1890.5635077631
Atomization energy at 298.15 K (kcal/mol): -1901.6145687621
Atomization enthalpy at 298.15 K (kcal/mol): -1912.28347678
Atomization free energy at 298.15 K (kcal/mol): -1762.3979320581