Molecule SMILES: CC1CN1CCC(N)=O
Rotational constants A, B, C (GHz): 4.04297, 0.70702, 0.64445
Dipole moment mu (Debye): 2.2998
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1767.7707
Zero-point vibrational energy (Hartree): 0.180881
Internal energy at 0 K (Hartree): -420.414349
Internal energy at 298.15 K (Hartree): -420.403685
Enthalpy at 298.15 K (Hartree): -420.402741
Free energy at 298.15 K (Hartree): -420.452064
Heat capacity at 298.15 K (cal/mol K): 37.333
Atomization energy at 0 K (kcal/mol): -1944.1107332601
Atomization energy at 298.15 K (kcal/mol): -1956.0823499621
Atomization enthalpy at 298.15 K (kcal/mol): -1967.93724999
Atomization free energy at 298.15 K (kcal/mol): -1804.5351614081