Molecule SMILES: C1NC1C1=NC=CO1
Rotational constants A, B, C (GHz): 6.28326, 1.46815, 1.2928
Dipole moment mu (Debye): 2.2006
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 919.0024
Zero-point vibrational energy (Hartree): 0.109502
Internal energy at 0 K (Hartree): -378.719826
Internal energy at 298.15 K (Hartree): -378.71334
Enthalpy at 298.15 K (Hartree): -378.712396
Free energy at 298.15 K (Hartree): -378.75138
Heat capacity at 298.15 K (cal/mol K): 23.672
Atomization energy at 0 K (kcal/mol): -1413.167210743
Atomization energy at 298.15 K (kcal/mol): -1421.54006333
Atomization enthalpy at 298.15 K (kcal/mol): -1429.244618832
Atomization free energy at 298.15 K (kcal/mol): -1318.965559663