Molecule SMILES: OC12CC3C1C2C1CN31
Rotational constants A, B, C (GHz): 3.91114, 1.55778, 1.37065
Dipole moment mu (Debye): 1.1767
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 957.5256
Zero-point vibrational energy (Hartree): 0.149637
Internal energy at 0 K (Hartree): -401.889904
Internal energy at 298.15 K (Hartree): -401.883152
Enthalpy at 298.15 K (Hartree): -401.882208
Free energy at 298.15 K (Hartree): -401.920504
Heat capacity at 298.15 K (cal/mol K): 28.639
Atomization energy at 0 K (kcal/mol): -1764.3061869271
Atomization energy at 298.15 K (kcal/mol): -1776.067588114
Atomization enthalpy at 298.15 K (kcal/mol): -1786.143500127
Atomization free energy at 298.15 K (kcal/mol): -1640.630438117