Molecule SMILES: N=C1NCC2CC2C1=O
Rotational constants A, B, C (GHz): 2.29277, 1.85307, 1.28182
Dipole moment mu (Debye): 4.7913
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1008.9649
Zero-point vibrational energy (Hartree): 0.138141
Internal energy at 0 K (Hartree): -418.001808
Internal energy at 298.15 K (Hartree): -417.99407
Enthalpy at 298.15 K (Hartree): -417.993126
Free energy at 298.15 K (Hartree): -418.034542
Heat capacity at 298.15 K (cal/mol K): 29.384
Atomization energy at 0 K (kcal/mol): -1685.922782719
Atomization energy at 298.15 K (kcal/mol): -1696.1762797791
Atomization enthalpy at 298.15 K (kcal/mol): -1705.659195787
Atomization free energy at 298.15 K (kcal/mol): -1569.963512082