Molecule SMILES: CN1CC1CC(N)=O
Rotational constants A, B, C (GHz): 3.99023, 1.2824, 1.15577
Dipole moment mu (Debye): 2.7426
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1078.1346
Zero-point vibrational energy (Hartree): 0.153248
Internal energy at 0 K (Hartree): -381.12148
Internal energy at 298.15 K (Hartree): -381.112645
Enthalpy at 298.15 K (Hartree): -381.111701
Free energy at 298.15 K (Hartree): -381.15534
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1664.5234708011
Atomization energy at 298.15 K (kcal/mol): -1674.976515723
Atomization enthalpy at 298.15 K (kcal/mol): -1685.053055245
Atomization free energy at 298.15 K (kcal/mol): -1545.0269319311