Molecule SMILES: N=C1OC=C(C=C1)C#C
Rotational constants A, B, C (GHz): 5.62016, 1.03656, 0.87515
Dipole moment mu (Debye): 2.4168
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 1236.363
Zero-point vibrational energy (Hartree): 0.101218
Internal energy at 0 K (Hartree): -399.549722
Internal energy at 298.15 K (Hartree): -399.542173
Enthalpy at 298.15 K (Hartree): -399.541229
Free energy at 298.15 K (Hartree): -399.581809
Heat capacity at 298.15 K (cal/mol K): 28.923
Atomization energy at 0 K (kcal/mol): -1551.524160117
Atomization energy at 298.15 K (kcal/mol): -1559.231225655
Atomization enthalpy at 298.15 K (kcal/mol): -1566.935153648
Atomization free energy at 298.15 K (kcal/mol): -1455.523440734