Molecule SMILES: OC1C2C3CCC1N23
Rotational constants A, B, C (GHz): 3.15916, 2.4912, 2.10485
Dipole moment mu (Debye): 1.7284
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 737.197
Zero-point vibrational energy (Hartree): 0.145055
Internal energy at 0 K (Hartree): -363.830219
Internal energy at 298.15 K (Hartree): -363.823836
Enthalpy at 298.15 K (Hartree): -363.822892
Free energy at 298.15 K (Hartree): -363.860403
Heat capacity at 298.15 K (cal/mol K): 25.726
Atomization energy at 0 K (kcal/mol): -1630.7013632101
Atomization energy at 298.15 K (kcal/mol): -1641.8051349651
Atomization enthalpy at 298.15 K (kcal/mol): -1651.288678482
Atomization free energy at 298.15 K (kcal/mol): -1515.8916890611