Molecule SMILES: CC12C3C1C1CC2C3O1
Rotational constants A, B, C (GHz): 3.3362, 1.80675, 1.65258
Dipole moment mu (Debye): 1.7289
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0959
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 902.567
Zero-point vibrational energy (Hartree): 0.162242
Internal energy at 0 K (Hartree): -385.873884
Internal energy at 298.15 K (Hartree): -385.867446
Enthalpy at 298.15 K (Hartree): -385.866502
Free energy at 298.15 K (Hartree): -385.904268
Heat capacity at 298.15 K (cal/mol K): 27.701
Atomization energy at 0 K (kcal/mol): -1902.857664091
Atomization energy at 298.15 K (kcal/mol): -1915.7052833571
Atomization enthalpy at 298.15 K (kcal/mol): -1926.374191375
Atomization free energy at 298.15 K (kcal/mol): -1772.6689993701