Molecule SMILES: N=C1C=COC=C1C#C
Rotational constants A, B, C (GHz): 3.01634, 1.5053, 1.00417
Dipole moment mu (Debye): 2.9179
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1096.6561
Zero-point vibrational energy (Hartree): 0.101845
Internal energy at 0 K (Hartree): -399.538384
Internal energy at 298.15 K (Hartree): -399.530929
Enthalpy at 298.15 K (Hartree): -399.529985
Free energy at 298.15 K (Hartree): -399.570355
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1544.409463075
Atomization energy at 298.15 K (kcal/mol): -1552.175514459
Atomization enthalpy at 298.15 K (kcal/mol): -1559.879442452
Atomization free energy at 298.15 K (kcal/mol): -1448.335952648