Molecule SMILES: N#CC1=CC2COC1O2
Rotational constants A, B, C (GHz): 3.89914, 1.32765, 1.24757
Dipole moment mu (Debye): 4.4462
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 993.3003
Zero-point vibrational energy (Hartree): 0.103147
Internal energy at 0 K (Hartree): -436.686129
Internal energy at 298.15 K (Hartree): -436.679597
Enthalpy at 298.15 K (Hartree): -436.678653
Free energy at 298.15 K (Hartree): -436.717263
Heat capacity at 298.15 K (cal/mol K): 25.314
Atomization energy at 0 K (kcal/mol): -1500.444927517
Atomization energy at 298.15 K (kcal/mol): -1508.7895421991
Atomization enthalpy at 298.15 K (kcal/mol): -1516.493470192
Atomization free energy at 298.15 K (kcal/mol): -1403.590168385