Molecule SMILES: CC1CC(O)C=C1
Rotational constants A, B, C (GHz): 5.20515, 1.9386, 1.60148
Dipole moment mu (Debye): 1.6855
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 810.3362
Zero-point vibrational energy (Hartree): 0.148942
Internal energy at 0 K (Hartree): -309.731599
Internal energy at 298.15 K (Hartree): -309.724469
Enthalpy at 298.15 K (Hartree): -309.723525
Free energy at 298.15 K (Hartree): -309.762687
Heat capacity at 298.15 K (cal/mol K): 27.012
Atomization energy at 0 K (kcal/mol): -1621.2686479221
Atomization energy at 298.15 K (kcal/mol): -1631.903670454
Atomization enthalpy at 298.15 K (kcal/mol): -1641.38784148
Atomization free energy at 298.15 K (kcal/mol): -1509.7759863471