Molecule SMILES: N=C1OC(CC=C1)C#C
Rotational constants A, B, C (GHz): 2.41638, 1.56505, 1.24903
Dipole moment mu (Debye): 3.3089
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1051.3514
Zero-point vibrational energy (Hartree): 0.124642
Internal energy at 0 K (Hartree): -400.731456
Internal energy at 298.15 K (Hartree): -400.723545
Enthalpy at 298.15 K (Hartree): -400.722601
Free energy at 298.15 K (Hartree): -400.764042
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1665.221260809
Atomization energy at 298.15 K (kcal/mol): -1674.478273577
Atomization enthalpy at 298.15 K (kcal/mol): -1683.36819358
Atomization free energy at 298.15 K (kcal/mol): -1556.162706645