Molecule SMILES: OC1CN2CC12CC=O
Rotational constants A, B, C (GHz): 2.83725, 1.17543, 0.97653
Dipole moment mu (Debye): 2.3579
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1231.3561
Zero-point vibrational energy (Hartree): 0.145952
Internal energy at 0 K (Hartree): -439.040164
Internal energy at 298.15 K (Hartree): -439.031247
Enthalpy at 298.15 K (Hartree): -439.030303
Free energy at 298.15 K (Hartree): -439.074727
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1721.919836504
Atomization energy at 298.15 K (kcal/mol): -1732.322053197
Atomization enthalpy at 298.15 K (kcal/mol): -1742.39796521
Atomization free energy at 298.15 K (kcal/mol): -1600.474882189