Molecule SMILES: O=C1C2C3C4CC1C4N23
Rotational constants A, B, C (GHz): 3.0075, 2.11253, 1.62331
Dipole moment mu (Debye): 3.1341
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 837.3031
Zero-point vibrational energy (Hartree): 0.127317
Internal energy at 0 K (Hartree): -400.7116
Internal energy at 298.15 K (Hartree): -400.705702
Enthalpy at 298.15 K (Hartree): -400.704758
Free energy at 298.15 K (Hartree): -400.741701
Heat capacity at 298.15 K (cal/mol K): 24.813
Atomization energy at 0 K (kcal/mol): -1652.761442105
Atomization energy at 298.15 K (kcal/mol): -1663.28163049
Atomization enthalpy at 298.15 K (kcal/mol): -1672.171550493
Atomization free energy at 298.15 K (kcal/mol): -1542.143528076