Molecule SMILES: N=C1OC2COC12C#C
Rotational constants A, B, C (GHz): 2.32508, 1.81849, 1.27429
Dipole moment mu (Debye): 3.0074
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 986.0197
Zero-point vibrational energy (Hartree): 0.099667
Internal energy at 0 K (Hartree): -436.609212
Internal energy at 298.15 K (Hartree): -436.601639
Enthalpy at 298.15 K (Hartree): -436.600695
Free energy at 298.15 K (Hartree): -436.641355
Heat capacity at 298.15 K (cal/mol K): 28.557
Atomization energy at 0 K (kcal/mol): -1452.178817764
Atomization energy at 298.15 K (kcal/mol): -1459.870195577
Atomization enthalpy at 298.15 K (kcal/mol): -1467.57412357
Atomization free energy at 298.15 K (kcal/mol): -1355.957215213