Molecule SMILES: CC1COC(CC#C)=N1
Rotational constants A, B, C (GHz): 3.59639, 0.94514, 0.91877
Dipole moment mu (Debye): 1.3715
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1367.5173
Zero-point vibrational energy (Hartree): 0.146655
Internal energy at 0 K (Hartree): -401.938482
Internal energy at 298.15 K (Hartree): -401.929343
Enthalpy at 298.15 K (Hartree): -401.928399
Free energy at 298.15 K (Hartree): -401.973532
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1794.7893191291
Atomization energy at 298.15 K (kcal/mol): -1805.0528563331
Atomization enthalpy at 298.15 K (kcal/mol): -1815.128768346
Atomization free energy at 298.15 K (kcal/mol): -1673.905985369