Molecule SMILES: CCC1CC2NC2CO1
Rotational constants A, B, C (GHz): 3.59129, 1.11544, 0.94005
Dipole moment mu (Debye): 2.4561
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1326.0875
Zero-point vibrational energy (Hartree): 0.196051
Internal energy at 0 K (Hartree): -404.335626
Internal energy at 298.15 K (Hartree): -404.327003
Enthalpy at 298.15 K (Hartree): -404.326058
Free energy at 298.15 K (Hartree): -404.36891
Heat capacity at 298.15 K (cal/mol K): 33.563
Atomization energy at 0 K (kcal/mol): -2043.315513597
Atomization energy at 298.15 K (kcal/mol): -2057.4570564211
Atomization enthalpy at 298.15 K (kcal/mol): -2069.904324945
Atomization free energy at 298.15 K (kcal/mol): -1894.5820753991