Molecule SMILES: CC1C2CNC(=O)CN12
Rotational constants A, B, C (GHz): 2.56885, 1.49093, 1.34873
Dipole moment mu (Debye): 3.6769
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1052.5269
Zero-point vibrational energy (Hartree): 0.161128
Internal energy at 0 K (Hartree): -419.218183
Internal energy at 298.15 K (Hartree): -419.209759
Enthalpy at 298.15 K (Hartree): -419.208815
Free energy at 298.15 K (Hartree): -419.251423
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1821.3574226801
Atomization energy at 298.15 K (kcal/mol): -1832.9575540541
Atomization enthalpy at 298.15 K (kcal/mol): -1843.6264620721
Atomization free energy at 298.15 K (kcal/mol): -1692.344709825