Molecule SMILES: CC1CC=CC1O
Rotational constants A, B, C (GHz): 3.55485, 2.90776, 1.8561
Dipole moment mu (Debye): 1.6336
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 726.6992
Zero-point vibrational energy (Hartree): 0.149145
Internal energy at 0 K (Hartree): -309.731169
Internal energy at 298.15 K (Hartree): -309.724095
Enthalpy at 298.15 K (Hartree): -309.72315
Free energy at 298.15 K (Hartree): -309.761939
Heat capacity at 298.15 K (cal/mol K): 26.927
Atomization energy at 0 K (kcal/mol): -1620.9988190521
Atomization energy at 298.15 K (kcal/mol): -1631.668982088
Atomization enthalpy at 298.15 K (kcal/mol): -1641.152525605
Atomization free energy at 298.15 K (kcal/mol): -1509.306609615