Molecule SMILES: CN1CC1CCC(N)=O
Rotational constants A, B, C (GHz): 3.72036, 0.71252, 0.69992
Dipole moment mu (Debye): 2.7277
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1698.8856
Zero-point vibrational energy (Hartree): 0.181148
Internal energy at 0 K (Hartree): -420.410768
Internal energy at 298.15 K (Hartree): -420.400315
Enthalpy at 298.15 K (Hartree): -420.399371
Free energy at 298.15 K (Hartree): -420.448118
Heat capacity at 298.15 K (cal/mol K): 37.179
Atomization energy at 0 K (kcal/mol): -1941.8636235311
Atomization energy at 298.15 K (kcal/mol): -1953.967644632
Atomization enthalpy at 298.15 K (kcal/mol): -1965.82254466
Atomization free energy at 298.15 K (kcal/mol): -1802.0590108941