Molecule SMILES: N=CN1C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 3.05305, 1.53142, 1.20854
Dipole moment mu (Debye): 5.5231
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1043.0219
Zero-point vibrational energy (Hartree): 0.138137
Internal energy at 0 K (Hartree): -418.013828
Internal energy at 298.15 K (Hartree): -418.006411
Enthalpy at 298.15 K (Hartree): -418.005467
Free energy at 298.15 K (Hartree): -418.046182
Heat capacity at 298.15 K (cal/mol K): 28.347
Atomization energy at 0 K (kcal/mol): -1693.465440899
Atomization energy at 298.15 K (kcal/mol): -1703.9203683481
Atomization enthalpy at 298.15 K (kcal/mol): -1713.403284356
Atomization free energy at 298.15 K (kcal/mol): -1577.267716842