Molecule SMILES: CC1(CC(O)C#C)CN1
Rotational constants A, B, C (GHz): 3.32201, 0.95556, 0.84302
Dipole moment mu (Debye): 4.0436
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1422.7845
Zero-point vibrational energy (Hartree): 0.169084
Internal energy at 0 K (Hartree): -403.087089
Internal energy at 298.15 K (Hartree): -403.077459
Enthalpy at 298.15 K (Hartree): -403.076514
Free energy at 298.15 K (Hartree): -403.121582
Heat capacity at 298.15 K (cal/mol K): 36.625
Atomization energy at 0 K (kcal/mol): -1887.6989291781
Atomization energy at 298.15 K (kcal/mol): -1899.431464951
Atomization enthalpy at 298.15 K (kcal/mol): -1910.692741465
Atomization free energy at 298.15 K (kcal/mol): -1753.095111133