Molecule SMILES: CCC12C(O)C1C1CN21
Rotational constants A, B, C (GHz): 2.35093, 1.50961, 1.25959
Dipole moment mu (Debye): 2.3662
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1120.8117
Zero-point vibrational energy (Hartree): 0.170118
Internal energy at 0 K (Hartree): -403.054367
Internal energy at 298.15 K (Hartree): -403.045631
Enthalpy at 298.15 K (Hartree): -403.044687
Free energy at 298.15 K (Hartree): -403.087481
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1867.1655796801
Atomization energy at 298.15 K (kcal/mol): -1879.4591084991
Atomization enthalpy at 298.15 K (kcal/mol): -1890.721012522
Atomization free energy at 298.15 K (kcal/mol): -1731.6964267241