Molecule SMILES: OC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.99153, 2.91736, 2.6079
Dipole moment mu (Debye): 1.4278
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 586.4221
Zero-point vibrational energy (Hartree): 0.126757
Internal energy at 0 K (Hartree): -308.462382
Internal energy at 298.15 K (Hartree): -308.456812
Enthalpy at 298.15 K (Hartree): -308.455868
Free energy at 298.15 K (Hartree): -308.49132
Heat capacity at 298.15 K (cal/mol K): 22.571
Atomization energy at 0 K (kcal/mol): -1452.675177383
Atomization energy at 298.15 K (kcal/mol): -1462.512008467
Atomization enthalpy at 298.15 K (kcal/mol): -1470.810187483
Atomization free energy at 298.15 K (kcal/mol): -1353.20433323