Molecule SMILES: N=C1NCC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.98252, 1.52667, 1.10388
Dipole moment mu (Debye): 5.876
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1086.7986
Zero-point vibrational energy (Hartree): 0.137061
Internal energy at 0 K (Hartree): -418.026133
Internal energy at 298.15 K (Hartree): -418.017897
Enthalpy at 298.15 K (Hartree): -418.016952
Free energy at 298.15 K (Hartree): -418.060271
Heat capacity at 298.15 K (cal/mol K): 30.567
Atomization energy at 0 K (kcal/mol): -1701.186939144
Atomization energy at 298.15 K (kcal/mol): -1711.127936722
Atomization enthalpy at 298.15 K (kcal/mol): -1720.610225221
Atomization free energy at 298.15 K (kcal/mol): -1586.108691143