Molecule SMILES: O=C1C=CC2CN3C2C13
Rotational constants A, B, C (GHz): 2.96025, 1.88649, 1.40388
Dipole moment mu (Debye): 4.1659
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 913.6317
Zero-point vibrational energy (Hartree): 0.127055
Internal energy at 0 K (Hartree): -400.726056
Internal energy at 298.15 K (Hartree): -400.719632
Enthalpy at 298.15 K (Hartree): -400.718688
Free energy at 298.15 K (Hartree): -400.756752
Heat capacity at 298.15 K (cal/mol K): 26.187
Atomization energy at 0 K (kcal/mol): -1661.8327122091
Atomization energy at 298.15 K (kcal/mol): -1672.0228308601
Atomization enthalpy at 298.15 K (kcal/mol): -1680.912750863
Atomization free energy at 298.15 K (kcal/mol): -1551.5881660351