Molecule SMILES: N=C1OC=CC=C1C#C
Rotational constants A, B, C (GHz): 3.11773, 1.50377, 1.01447
Dipole moment mu (Debye): 3.2411
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1489
Electronic spatial extent r2 (Bohr^2): 1090.0022
Zero-point vibrational energy (Hartree): 0.101222
Internal energy at 0 K (Hartree): -399.547947
Internal energy at 298.15 K (Hartree): -399.540426
Enthalpy at 298.15 K (Hartree): -399.539482
Free energy at 298.15 K (Hartree): -399.580019
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1550.410331642
Atomization energy at 298.15 K (kcal/mol): -1558.134967432
Atomization enthalpy at 298.15 K (kcal/mol): -1565.838895425
Atomization free energy at 298.15 K (kcal/mol): -1454.400199624