Molecule SMILES: CCN=c1[nH]c(no1)O
Rotational constants A, B, C (GHz): 5.43351, 0.87935, 0.8085
Dipole moment mu (Debye): 2.8972
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1408.6489
Zero-point vibrational energy (Hartree): 0.123804
Internal energy at 0 K (Hartree): -471.197137
Internal energy at 298.15 K (Hartree): -471.188322
Enthalpy at 298.15 K (Hartree): -471.187378
Free energy at 298.15 K (Hartree): -471.231986
Heat capacity at 298.15 K (cal/mol K): 31.614
Atomization energy at 0 K (kcal/mol): -1523.213464073
Atomization energy at 298.15 K (kcal/mol): -1531.9013261781
Atomization enthalpy at 298.15 K (kcal/mol): -1540.7912461811
Atomization free energy at 298.15 K (kcal/mol): -1414.702725266