Molecule SMILES: CC1C=C(C)CC1O
Rotational constants A, B, C (GHz): 3.28742, 1.61996, 1.27349
Dipole moment mu (Debye): 1.653
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1042.4093
Zero-point vibrational energy (Hartree): 0.176677
Internal energy at 0 K (Hartree): -349.02749
Internal energy at 298.15 K (Hartree): -349.018919
Enthalpy at 298.15 K (Hartree): -349.017975
Free energy at 298.15 K (Hartree): -349.060027
Heat capacity at 298.15 K (cal/mol K): 32.748
Atomization energy at 0 K (kcal/mol): -1902.7522425791
Atomization energy at 298.15 K (kcal/mol): -1915.1493103831
Atomization enthalpy at 298.15 K (kcal/mol): -1926.411841915
Atomization free energy at 298.15 K (kcal/mol): -1769.6707613681