Molecule SMILES: CC1CC(C)C(O)C=C1
Rotational constants A, B, C (GHz): 2.43489, 1.30019, 1.00123
Dipole moment mu (Debye): 1.7477
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1305.4701
Zero-point vibrational energy (Hartree): 0.20616
Internal energy at 0 K (Hartree): -388.315746
Internal energy at 298.15 K (Hartree): -388.306212
Enthalpy at 298.15 K (Hartree): -388.305268
Free energy at 298.15 K (Hartree): -388.349533
Heat capacity at 298.15 K (cal/mol K): 37.118
Atomization energy at 0 K (kcal/mol): -2179.4448060211
Atomization energy at 298.15 K (kcal/mol): -2193.9038683991
Atomization enthalpy at 298.15 K (kcal/mol): -2206.944760437
Atomization free energy at 298.15 K (kcal/mol): -2024.6496308831