Molecule SMILES: COC1CCC1C=O
Rotational constants A, B, C (GHz): 2.88966, 1.61679, 1.14552
Dipole moment mu (Debye): 3.9463
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1064.8288
Zero-point vibrational energy (Hartree): 0.152203
Internal energy at 0 K (Hartree): -384.925424
Internal energy at 298.15 K (Hartree): -384.916857
Enthalpy at 298.15 K (Hartree): -384.915913
Free energy at 298.15 K (Hartree): -384.95915
Heat capacity at 298.15 K (cal/mol K): 30.201
Atomization energy at 0 K (kcal/mol): -1702.3716761361
Atomization energy at 298.15 K (kcal/mol): -1712.993520979
Atomization enthalpy at 298.15 K (kcal/mol): -1723.070060501
Atomization free energy at 298.15 K (kcal/mol): -1583.1512412261