Molecule SMILES: CC#CC(O)CN1CC1
Rotational constants A, B, C (GHz): 4.4476, 0.67749, 0.61728
Dipole moment mu (Debye): 2.5862
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1844.577
Zero-point vibrational energy (Hartree): 0.168303
Internal energy at 0 K (Hartree): -403.083651
Internal energy at 298.15 K (Hartree): -403.073063
Enthalpy at 298.15 K (Hartree): -403.072119
Free energy at 298.15 K (Hartree): -403.12116
Heat capacity at 298.15 K (cal/mol K): 36.774
Atomization energy at 0 K (kcal/mol): -1885.541553236
Atomization energy at 298.15 K (kcal/mol): -1896.672935387
Atomization enthalpy at 298.15 K (kcal/mol): -1907.93483941
Atomization free energy at 298.15 K (kcal/mol): -1752.830302335