Molecule SMILES: N=C1OCC=C1CC#C
Rotational constants A, B, C (GHz): 3.40717, 1.12279, 0.85335
Dipole moment mu (Debye): 2.7171
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1288.4198
Zero-point vibrational energy (Hartree): 0.123883
Internal energy at 0 K (Hartree): -400.742266
Internal energy at 298.15 K (Hartree): -400.733961
Enthalpy at 298.15 K (Hartree): -400.733017
Free energy at 298.15 K (Hartree): -400.775747
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1672.004633099
Atomization energy at 298.15 K (kcal/mol): -1681.014407321
Atomization enthalpy at 298.15 K (kcal/mol): -1689.904327324
Atomization free energy at 298.15 K (kcal/mol): -1563.50769949