Molecule SMILES: CN1CC1C1CNC1=O
Rotational constants A, B, C (GHz): 3.18271, 1.09702, 0.89716
Dipole moment mu (Debye): 3.23
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1313.1875
Zero-point vibrational energy (Hartree): 0.159203
Internal energy at 0 K (Hartree): -419.190544
Internal energy at 298.15 K (Hartree): -419.181541
Enthalpy at 298.15 K (Hartree): -419.180597
Free energy at 298.15 K (Hartree): -419.225116
Heat capacity at 298.15 K (cal/mol K): 32.699
Atomization energy at 0 K (kcal/mol): -1804.013701429
Atomization energy at 298.15 K (kcal/mol): -1815.250505092
Atomization enthalpy at 298.15 K (kcal/mol): -1825.91941311
Atomization free energy at 298.15 K (kcal/mol): -1675.8368305621