Molecule SMILES: CN1CC2CC2NC1=O
Rotational constants A, B, C (GHz): 2.74145, 1.63165, 1.16305
Dipole moment mu (Debye): 3.7569
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1082.3451
Zero-point vibrational energy (Hartree): 0.161951
Internal energy at 0 K (Hartree): -419.242042
Internal energy at 298.15 K (Hartree): -419.233842
Enthalpy at 298.15 K (Hartree): -419.232897
Free energy at 298.15 K (Hartree): -419.274826
Heat capacity at 298.15 K (cal/mol K): 31.319
Atomization energy at 0 K (kcal/mol): -1836.3291599111
Atomization energy at 298.15 K (kcal/mol): -1848.069853301
Atomization enthalpy at 298.15 K (kcal/mol): -1858.73813381
Atomization free energy at 298.15 K (kcal/mol): -1707.0303029521