Molecule SMILES: CNC(=O)C12CC1CC2
Rotational constants A, B, C (GHz): 3.47564, 1.11827, 0.93864
Dipole moment mu (Debye): 3.3377
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1311.1372
Zero-point vibrational energy (Hartree): 0.17138
Internal energy at 0 K (Hartree): -403.15809
Internal energy at 298.15 K (Hartree): -403.148925
Enthalpy at 298.15 K (Hartree): -403.147981
Free energy at 298.15 K (Hartree): -403.192504
Heat capacity at 298.15 K (cal/mol K): 33.708
Atomization energy at 0 K (kcal/mol): -1932.252695687
Atomization energy at 298.15 K (kcal/mol): -1944.277023145
Atomization enthalpy at 298.15 K (kcal/mol): -1955.538927168
Atomization free energy at 298.15 K (kcal/mol): -1797.599304431