Molecule SMILES: O=C1C2C=CC3CN2C13
Rotational constants A, B, C (GHz): 3.07829, 1.88634, 1.64906
Dipole moment mu (Debye): 3.2846
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 858.1596
Zero-point vibrational energy (Hartree): 0.12667
Internal energy at 0 K (Hartree): -400.705008
Internal energy at 298.15 K (Hartree): -400.698828
Enthalpy at 298.15 K (Hartree): -400.697884
Free energy at 298.15 K (Hartree): -400.735273
Heat capacity at 298.15 K (cal/mol K): 25.914
Atomization energy at 0 K (kcal/mol): -1648.6249027771
Atomization energy at 298.15 K (kcal/mol): -1658.9681336241
Atomization enthalpy at 298.15 K (kcal/mol): -1667.858053627
Atomization free energy at 298.15 K (kcal/mol): -1538.1099002241