Molecule SMILES: CC1CN2CC2C(=N)O1
Rotational constants A, B, C (GHz): 2.39727, 1.71141, 1.09076
Dipole moment mu (Debye): 2.7975
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1126.099
Zero-point vibrational energy (Hartree): 0.160513
Internal energy at 0 K (Hartree): -419.196009
Internal energy at 298.15 K (Hartree): -419.18783
Enthalpy at 298.15 K (Hartree): -419.186886
Free energy at 298.15 K (Hartree): -419.229109
Heat capacity at 298.15 K (cal/mol K): 31.38
Atomization energy at 0 K (kcal/mol): -1807.4430381141
Atomization energy at 298.15 K (kcal/mol): -1819.1969091931
Atomization enthalpy at 298.15 K (kcal/mol): -1829.865817211
Atomization free energy at 298.15 K (kcal/mol): -1678.3424739991