Molecule SMILES: N=C1OC(=CC=C1)C#C
Rotational constants A, B, C (GHz): 3.37845, 1.31714, 0.94767
Dipole moment mu (Debye): 3.2369
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.1468
Electronic spatial extent r2 (Bohr^2): 1157.3329
Zero-point vibrational energy (Hartree): 0.101147
Internal energy at 0 K (Hartree): -399.5495
Internal energy at 298.15 K (Hartree): -399.541988
Enthalpy at 298.15 K (Hartree): -399.541044
Free energy at 298.15 K (Hartree): -399.581591
Heat capacity at 298.15 K (cal/mol K): 28.747
Atomization energy at 0 K (kcal/mol): -1551.384853119
Atomization energy at 298.15 K (kcal/mol): -1559.11513649
Atomization enthalpy at 298.15 K (kcal/mol): -1566.819064483
Atomization free energy at 298.15 K (kcal/mol): -1455.386643772