Molecule SMILES: CC1=NC(CO1)C#C
Rotational constants A, B, C (GHz): 4.80078, 1.41068, 1.2112
Dipole moment mu (Debye): 1.3958
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 998.2507
Zero-point vibrational energy (Hartree): 0.118138
Internal energy at 0 K (Hartree): -362.649422
Internal energy at 298.15 K (Hartree): -362.641535
Enthalpy at 298.15 K (Hartree): -362.640591
Free energy at 298.15 K (Hartree): -362.682304
Heat capacity at 298.15 K (cal/mol K): 28.159
Atomization energy at 0 K (kcal/mol): -1517.592238451
Atomization energy at 298.15 K (kcal/mol): -1525.975131182
Atomization enthalpy at 298.15 K (kcal/mol): -1534.272682689
Atomization free energy at 298.15 K (kcal/mol): -1417.846545356