Molecule SMILES: CC12NC1C(O)C21CC1
Rotational constants A, B, C (GHz): 2.11449, 1.89272, 1.22624
Dipole moment mu (Debye): 2.8044
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1083.6328
Zero-point vibrational energy (Hartree): 0.170686
Internal energy at 0 K (Hartree): -403.091928
Internal energy at 298.15 K (Hartree): -403.083348
Enthalpy at 298.15 K (Hartree): -403.082404
Free energy at 298.15 K (Hartree): -403.124626
Heat capacity at 298.15 K (cal/mol K): 33.896
Atomization energy at 0 K (kcal/mol): -1890.735445229
Atomization energy at 298.15 K (kcal/mol): -1903.126865452
Atomization enthalpy at 298.15 K (kcal/mol): -1914.388769475
Atomization free energy at 298.15 K (kcal/mol): -1755.005248529