Molecule SMILES: O=CC1NC1CN1CC1
Rotational constants A, B, C (GHz): 4.06729, 0.79049, 0.73045
Dipole moment mu (Debye): 2.5767
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1559.4635
Zero-point vibrational energy (Hartree): 0.158519
Internal energy at 0 K (Hartree): -419.149566
Internal energy at 298.15 K (Hartree): -419.140587
Enthalpy at 298.15 K (Hartree): -419.139642
Free energy at 298.15 K (Hartree): -419.18443
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1778.299637627
Atomization energy at 298.15 K (kcal/mol): -1789.551501506
Atomization enthalpy at 298.15 K (kcal/mol): -1800.219782015
Atomization free energy at 298.15 K (kcal/mol): -1650.3059993881