Molecule SMILES: N=C1CC2(CC2)N1C=O
Rotational constants A, B, C (GHz): 2.58659, 1.4904, 1.03052
Dipole moment mu (Debye): 4.7944
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1146.5172
Zero-point vibrational energy (Hartree): 0.135672
Internal energy at 0 K (Hartree): -418.010681
Internal energy at 298.15 K (Hartree): -418.002431
Enthalpy at 298.15 K (Hartree): -418.001486
Free energy at 298.15 K (Hartree): -418.043764
Heat capacity at 298.15 K (cal/mol K): 30.767
Atomization energy at 0 K (kcal/mol): -1691.490670076
Atomization energy at 298.15 K (kcal/mol): -1701.4228825281
Atomization enthalpy at 298.15 K (kcal/mol): -1710.905171027
Atomization free energy at 298.15 K (kcal/mol): -1575.7504000801