Molecule SMILES: CC1C(NC=O)C2CN12
Rotational constants A, B, C (GHz): 3.09427, 1.15262, 1.00447
Dipole moment mu (Debye): 3.4096
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1230.747
Zero-point vibrational energy (Hartree): 0.159614
Internal energy at 0 K (Hartree): -419.185884
Internal energy at 298.15 K (Hartree): -419.177053
Enthalpy at 298.15 K (Hartree): -419.176109
Free energy at 298.15 K (Hartree): -419.220818
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -1801.089509489
Atomization energy at 298.15 K (kcal/mol): -1812.4342447
Atomization enthalpy at 298.15 K (kcal/mol): -1823.103152718
Atomization free energy at 298.15 K (kcal/mol): -1673.13979688