Molecule SMILES: C1C=Cc2c1[nH]nc2O
Rotational constants A, B, C (GHz): 3.43639, 1.57425, 1.08691
Dipole moment mu (Debye): 2.3888
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1037.2921
Zero-point vibrational energy (Hartree): 0.115777
Internal energy at 0 K (Hartree): -416.832199
Internal energy at 298.15 K (Hartree): -416.825295
Enthalpy at 298.15 K (Hartree): -416.82435
Free energy at 298.15 K (Hartree): -416.863227
Heat capacity at 298.15 K (cal/mol K): 27.535
Atomization energy at 0 K (kcal/mol): -1579.834228652
Atomization energy at 298.15 K (kcal/mol): -1588.83396273
Atomization enthalpy at 298.15 K (kcal/mol): -1597.130259219
Atomization free energy at 298.15 K (kcal/mol): -1476.175389433