Molecule SMILES: O=C1NCCC2CC2N1
Rotational constants A, B, C (GHz): 2.77884, 1.52836, 1.09095
Dipole moment mu (Debye): 3.5594
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1114.5359
Zero-point vibrational energy (Hartree): 0.163493
Internal energy at 0 K (Hartree): -419.23853
Internal energy at 298.15 K (Hartree): -419.230771
Enthalpy at 298.15 K (Hartree): -419.229827
Free energy at 298.15 K (Hartree): -419.270832
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1834.1253483031
Atomization energy at 298.15 K (kcal/mol): -1846.142773162
Atomization enthalpy at 298.15 K (kcal/mol): -1856.81168118
Atomization free energy at 298.15 K (kcal/mol): -1704.524032006