Molecule SMILES: CC1CCC2NC12CO
Rotational constants A, B, C (GHz): 2.41598, 1.46815, 1.08198
Dipole moment mu (Debye): 2.4559
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1203.7843
Zero-point vibrational energy (Hartree): 0.195486
Internal energy at 0 K (Hartree): -404.34179
Internal energy at 298.15 K (Hartree): -404.332662
Enthalpy at 298.15 K (Hartree): -404.331718
Free energy at 298.15 K (Hartree): -404.375239
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -2047.183479073
Atomization energy at 298.15 K (kcal/mol): -2061.0081298521
Atomization enthalpy at 298.15 K (kcal/mol): -2073.456025885
Atomization free energy at 298.15 K (kcal/mol): -1898.5535798601