Molecule SMILES: OC1CC2CC(O)C1C2
Rotational constants A, B, C (GHz): 2.15683, 1.93492, 1.43128
Dipole moment mu (Debye): 3.2486
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1009.3997
Zero-point vibrational energy (Hartree): 0.186065
Internal energy at 0 K (Hartree): -424.244426
Internal energy at 298.15 K (Hartree): -424.236795
Enthalpy at 298.15 K (Hartree): -424.235851
Free energy at 298.15 K (Hartree): -424.276129
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -1998.357631292
Atomization energy at 298.15 K (kcal/mol): -2012.2331103001
Atomization enthalpy at 298.15 K (kcal/mol): -2024.088010328
Atomization free energy at 298.15 K (kcal/mol): -1855.3696654981