Molecule SMILES: COC1C2C3C1N=CN23
Rotational constants A, B, C (GHz): 3.98643, 1.39516, 1.21032
Dipole moment mu (Debye): 1.3305
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1037.2473
Zero-point vibrational energy (Hartree): 0.137158
Internal energy at 0 K (Hartree): -417.942062
Internal energy at 298.15 K (Hartree): -417.934866
Enthalpy at 298.15 K (Hartree): -417.933922
Free energy at 298.15 K (Hartree): -417.973797
Heat capacity at 298.15 K (cal/mol K): 27.804
Atomization energy at 0 K (kcal/mol): -1648.4316300051
Atomization energy at 298.15 K (kcal/mol): -1659.025236943
Atomization enthalpy at 298.15 K (kcal/mol): -1668.508152951
Atomization free energy at 298.15 K (kcal/mol): -1531.8454778771