Molecule SMILES: O=C1C=C2CN3C2C13
Rotational constants A, B, C (GHz): 4.85997, 2.16244, 1.82361
Dipole moment mu (Debye): 3.165
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 705.7404
Zero-point vibrational energy (Hartree): 0.096175
Internal energy at 0 K (Hartree): -361.357259
Internal energy at 298.15 K (Hartree): -361.351633
Enthalpy at 298.15 K (Hartree): -361.350688
Free energy at 298.15 K (Hartree): -361.386794
Heat capacity at 298.15 K (cal/mol K): 22.491
Atomization energy at 0 K (kcal/mol): -1334.5999463981
Atomization energy at 298.15 K (kcal/mol): -1342.62453149
Atomization enthalpy at 298.15 K (kcal/mol): -1349.735463478
Atomization free energy at 298.15 K (kcal/mol): -1246.1249424521