Molecule SMILES: N=C1OCC(CC#C)=C1
Rotational constants A, B, C (GHz): 4.79533, 0.89561, 0.81726
Dipole moment mu (Debye): 3.4035
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1376.0914
Zero-point vibrational energy (Hartree): 0.12395
Internal energy at 0 K (Hartree): -400.73924
Internal energy at 298.15 K (Hartree): -400.730925
Enthalpy at 298.15 K (Hartree): -400.729981
Free energy at 298.15 K (Hartree): -400.772904
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1670.105790865
Atomization energy at 298.15 K (kcal/mol): -1679.109289997
Atomization enthalpy at 298.15 K (kcal/mol): -1687.99921
Atomization free energy at 298.15 K (kcal/mol): -1561.723691403