Molecule SMILES: O=C1C=C2CC3C2N13
Rotational constants A, B, C (GHz): 4.73512, 2.24955, 1.89067
Dipole moment mu (Debye): 4.4735
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0895
HOMO-LUMO gap (Hartree): 0.1508
Electronic spatial extent r2 (Bohr^2): 693.487
Zero-point vibrational energy (Hartree): 0.09575
Internal energy at 0 K (Hartree): -361.357809
Internal energy at 298.15 K (Hartree): -361.352175
Enthalpy at 298.15 K (Hartree): -361.351231
Free energy at 298.15 K (Hartree): -361.387344
Heat capacity at 298.15 K (cal/mol K): 22.63
Atomization energy at 0 K (kcal/mol): -1334.945076348
Atomization energy at 298.15 K (kcal/mol): -1342.964641368
Atomization enthalpy at 298.15 K (kcal/mol): -1350.076200865
Atomization free energy at 298.15 K (kcal/mol): -1246.4700724021