Molecule SMILES: CC1CC(O1)=NCC#C
Rotational constants A, B, C (GHz): 3.93117, 0.80989, 0.75572
Dipole moment mu (Debye): 3.1124
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1556.6613
Zero-point vibrational energy (Hartree): 0.145428
Internal energy at 0 K (Hartree): -401.912307
Internal energy at 298.15 K (Hartree): -401.902931
Enthalpy at 298.15 K (Hartree): -401.901987
Free energy at 298.15 K (Hartree): -401.947992
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -1778.3642710541
Atomization energy at 298.15 K (kcal/mol): -1788.4790886251
Atomization enthalpy at 298.15 K (kcal/mol): -1798.555000638
Atomization free energy at 298.15 K (kcal/mol): -1657.8794055091