Molecule SMILES: OC1CC1C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.28643, 1.16101, 1.03157
Dipole moment mu (Debye): 2.3664
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1196.1083
Zero-point vibrational energy (Hartree): 0.14765
Internal energy at 0 K (Hartree): -439.063606
Internal energy at 298.15 K (Hartree): -439.055363
Enthalpy at 298.15 K (Hartree): -439.054419
Free energy at 298.15 K (Hartree): -439.096896
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1736.6299024821
Atomization energy at 298.15 K (kcal/mol): -1747.4550602411
Atomization enthalpy at 298.15 K (kcal/mol): -1757.530972254
Atomization free energy at 298.15 K (kcal/mol): -1614.3861292101