Molecule SMILES: N=C1CC=CN1C=O
Rotational constants A, B, C (GHz): 3.54121, 1.96753, 1.2747
Dipole moment mu (Debye): 1.9264
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 890.8987
Zero-point vibrational energy (Hartree): 0.108329
Internal energy at 0 K (Hartree): -378.764074
Internal energy at 298.15 K (Hartree): -378.757209
Enthalpy at 298.15 K (Hartree): -378.756265
Free energy at 298.15 K (Hartree): -378.795387
Heat capacity at 298.15 K (cal/mol K): 25.355
Atomization energy at 0 K (kcal/mol): -1440.933228975
Atomization energy at 298.15 K (kcal/mol): -1449.068255651
Atomization enthalpy at 298.15 K (kcal/mol): -1456.772811153
Atomization free energy at 298.15 K (kcal/mol): -1346.580348226