Molecule SMILES: O=C1CNC2CC2N1
Rotational constants A, B, C (GHz): 4.15262, 1.89984, 1.43562
Dipole moment mu (Debye): 3.9315
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 854.9288
Zero-point vibrational energy (Hartree): 0.133545
Internal energy at 0 K (Hartree): -379.933611
Internal energy at 298.15 K (Hartree): -379.926925
Enthalpy at 298.15 K (Hartree): -379.925981
Free energy at 298.15 K (Hartree): -379.964384
Heat capacity at 298.15 K (cal/mol K): 26.355
Atomization energy at 0 K (kcal/mol): -1546.976602394
Atomization energy at 298.15 K (kcal/mol): -1557.001058669
Atomization enthalpy at 298.15 K (kcal/mol): -1565.891606181
Atomization free energy at 298.15 K (kcal/mol): -1438.913905013