Molecule SMILES: O=C1C2C3C4CC2C1N34
Rotational constants A, B, C (GHz): 3.99582, 1.71289, 1.6055
Dipole moment mu (Debye): 3.6559
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 852.6791
Zero-point vibrational energy (Hartree): 0.127818
Internal energy at 0 K (Hartree): -400.734622
Internal energy at 298.15 K (Hartree): -400.728855
Enthalpy at 298.15 K (Hartree): -400.727911
Free energy at 298.15 K (Hartree): -400.764615
Heat capacity at 298.15 K (cal/mol K): 24.43
Atomization energy at 0 K (kcal/mol): -1667.2079543031
Atomization energy at 298.15 K (kcal/mol): -1677.8103463671
Atomization enthalpy at 298.15 K (kcal/mol): -1686.70026637
Atomization free energy at 298.15 K (kcal/mol): -1556.522269302