Molecule SMILES: COC=NC(C)C#C
Rotational constants A, B, C (GHz): 3.45269, 1.15126, 0.91265
Dipole moment mu (Debye): 2.5478
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1278.8912
Zero-point vibrational energy (Hartree): 0.138686
Internal energy at 0 K (Hartree): -363.82035
Internal energy at 298.15 K (Hartree): -363.810699
Enthalpy at 298.15 K (Hartree): -363.809755
Free energy at 298.15 K (Hartree): -363.855437
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1624.508476889
Atomization energy at 298.15 K (kcal/mol): -1633.561549232
Atomization enthalpy at 298.15 K (kcal/mol): -1643.045092749
Atomization free energy at 298.15 K (kcal/mol): -1512.775479367