Molecule SMILES: O=C1OC(C#C)C11CN1
Rotational constants A, B, C (GHz): 2.55195, 1.50457, 1.09039
Dipole moment mu (Debye): 3.0497
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1075.8488
Zero-point vibrational energy (Hartree): 0.099868
Internal energy at 0 K (Hartree): -436.638447
Internal energy at 298.15 K (Hartree): -436.630522
Enthalpy at 298.15 K (Hartree): -436.629578
Free energy at 298.15 K (Hartree): -436.671203
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -1470.5240433791
Atomization energy at 298.15 K (kcal/mol): -1477.994538024
Atomization enthalpy at 298.15 K (kcal/mol): -1485.698466017
Atomization free energy at 298.15 K (kcal/mol): -1374.687103845