Molecule SMILES: CC1=CC2CCC(C1)O2
Rotational constants A, B, C (GHz): 2.9613, 1.47134, 1.30289
Dipole moment mu (Debye): 1.4937
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1092.3136
Zero-point vibrational energy (Hartree): 0.185448
Internal energy at 0 K (Hartree): -387.12126
Internal energy at 298.15 K (Hartree): -387.113557
Enthalpy at 298.15 K (Hartree): -387.112613
Free energy at 298.15 K (Hartree): -387.153165
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -2057.7457105611
Atomization energy at 298.15 K (kcal/mol): -2071.5766364301
Atomization enthalpy at 298.15 K (kcal/mol): -2083.431536458
Atomization free energy at 298.15 K (kcal/mol): -1915.1405252571