Molecule SMILES: C1NC1C1=CN=CO1
Rotational constants A, B, C (GHz): 6.36739, 1.45293, 1.29183
Dipole moment mu (Debye): 2.7714
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 916.8478
Zero-point vibrational energy (Hartree): 0.109751
Internal energy at 0 K (Hartree): -378.719243
Internal energy at 298.15 K (Hartree): -378.712821
Enthalpy at 298.15 K (Hartree): -378.711877
Free energy at 298.15 K (Hartree): -378.75042
Heat capacity at 298.15 K (cal/mol K): 23.536
Atomization energy at 0 K (kcal/mol): -1412.801372996
Atomization energy at 298.15 K (kcal/mol): -1421.2143861591
Atomization enthalpy at 298.15 K (kcal/mol): -1428.918941661
Atomization free energy at 298.15 K (kcal/mol): -1318.363151023