Molecule SMILES: CN1CC2NC(=O)C=C12
Rotational constants A, B, C (GHz): 4.01902, 1.23264, 1.00798
Dipole moment mu (Debye): 4.8523
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1159.3482
Zero-point vibrational energy (Hartree): 0.137827
Internal energy at 0 K (Hartree): -418.011561
Internal energy at 298.15 K (Hartree): -418.003873
Enthalpy at 298.15 K (Hartree): -418.002929
Free energy at 298.15 K (Hartree): -418.043716
Heat capacity at 298.15 K (cal/mol K): 29.471
Atomization energy at 0 K (kcal/mol): -1692.042877996
Atomization energy at 298.15 K (kcal/mol): -1702.327750506
Atomization enthalpy at 298.15 K (kcal/mol): -1711.810666514
Atomization free energy at 298.15 K (kcal/mol): -1575.720279648