Molecule SMILES: CC1(CC#C)COC1=N
Rotational constants A, B, C (GHz): 2.65949, 1.26028, 1.09954
Dipole moment mu (Debye): 2.5173
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1174.5379
Zero-point vibrational energy (Hartree): 0.145637
Internal energy at 0 K (Hartree): -401.915283
Internal energy at 298.15 K (Hartree): -401.906015
Enthalpy at 298.15 K (Hartree): -401.905071
Free energy at 298.15 K (Hartree): -401.949425
Heat capacity at 298.15 K (cal/mol K): 34.206
Atomization energy at 0 K (kcal/mol): -1780.2317378381
Atomization energy at 298.15 K (kcal/mol): -1790.4143263811
Atomization enthalpy at 298.15 K (kcal/mol): -1800.490238394
Atomization free energy at 298.15 K (kcal/mol): -1658.7786259061