Molecule SMILES: O=CC1CC2CN2C1
Rotational constants A, B, C (GHz): 3.61033, 1.81239, 1.65859
Dipole moment mu (Debye): 2.8055
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 844.664
Zero-point vibrational energy (Hartree): 0.143355
Internal energy at 0 K (Hartree): -363.852695
Internal energy at 298.15 K (Hartree): -363.845658
Enthalpy at 298.15 K (Hartree): -363.844713
Free energy at 298.15 K (Hartree): -363.884378
Heat capacity at 298.15 K (cal/mol K): 26.52
Atomization energy at 0 K (kcal/mol): -1644.805255494
Atomization energy at 298.15 K (kcal/mol): -1655.4986363631
Atomization enthalpy at 298.15 K (kcal/mol): -1664.981552371
Atomization free energy at 298.15 K (kcal/mol): -1530.936217336