Molecule SMILES: N=C1OC=C(CC#C)O1
Rotational constants A, B, C (GHz): 6.06477, 0.91598, 0.79967
Dipole moment mu (Debye): 3.4894
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1336.0747
Zero-point vibrational energy (Hartree): 0.099712
Internal energy at 0 K (Hartree): -436.667271
Internal energy at 298.15 K (Hartree): -436.65927
Enthalpy at 298.15 K (Hartree): -436.658326
Free energy at 298.15 K (Hartree): -436.700413
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1488.6113627951
Atomization energy at 298.15 K (kcal/mol): -1496.0341667561
Atomization enthalpy at 298.15 K (kcal/mol): -1503.738094749
Atomization free energy at 298.15 K (kcal/mol): -1393.016641735