Molecule SMILES: O=C1CNCC11CO1
Rotational constants A, B, C (GHz): 3.10599, 2.28526, 1.50117
Dipole moment mu (Debye): 2.1669
Isotropic polarizability alpha (Bohr^3): 61.02
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 827.5486
Zero-point vibrational energy (Hartree): 0.11961
Internal energy at 0 K (Hartree): -399.784218
Internal energy at 298.15 K (Hartree): -399.77725
Enthalpy at 298.15 K (Hartree): -399.776306
Free energy at 298.15 K (Hartree): -399.815635
Heat capacity at 298.15 K (cal/mol K): 25.956
Atomization energy at 0 K (kcal/mol): -1465.502088852
Atomization energy at 298.15 K (kcal/mol): -1474.461034845
Atomization enthalpy at 298.15 K (kcal/mol): -1482.758586352
Atomization free energy at 298.15 K (kcal/mol): -1364.5810714