Molecule SMILES: N=C1CC2(CC2)C(=O)N1
Rotational constants A, B, C (GHz): 2.97908, 1.44662, 1.06128
Dipole moment mu (Debye): 0.6456
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1116.7156
Zero-point vibrational energy (Hartree): 0.137883
Internal energy at 0 K (Hartree): -418.061271
Internal energy at 298.15 K (Hartree): -418.053497
Enthalpy at 298.15 K (Hartree): -418.052552
Free energy at 298.15 K (Hartree): -418.09404
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1723.236350386
Atomization energy at 298.15 K (kcal/mol): -1733.4672571221
Atomization enthalpy at 298.15 K (kcal/mol): -1742.949545621
Atomization free energy at 298.15 K (kcal/mol): -1607.2990425641