Molecule SMILES: O=C1CCC2NC12
Rotational constants A, B, C (GHz): 4.67867, 2.84, 2.07503
Dipole moment mu (Debye): 3.3851
Isotropic polarizability alpha (Bohr^3): 56.98
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 633.3246
Zero-point vibrational energy (Hartree): 0.115473
Internal energy at 0 K (Hartree): -324.580815
Internal energy at 298.15 K (Hartree): -324.575075
Enthalpy at 298.15 K (Hartree): -324.57413
Free energy at 298.15 K (Hartree): -324.6103
Heat capacity at 298.15 K (cal/mol K): 22.102
Atomization energy at 0 K (kcal/mol): -1378.388779436
Atomization energy at 298.15 K (kcal/mol): -1387.229753737
Atomization enthalpy at 298.15 K (kcal/mol): -1394.934309239
Atomization free energy at 298.15 K (kcal/mol): -1285.638556673