Molecule SMILES: CC(O)CC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.32714, 1.1289, 0.94393
Dipole moment mu (Debye): 1.1528
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1371.5423
Zero-point vibrational energy (Hartree): 0.17943
Internal energy at 0 K (Hartree): -387.047406
Internal energy at 298.15 K (Hartree): -387.037088
Enthalpy at 298.15 K (Hartree): -387.036143
Free energy at 298.15 K (Hartree): -387.08271
Heat capacity at 298.15 K (cal/mol K): 38.747
Atomization energy at 0 K (kcal/mol): -2011.4016608751
Atomization energy at 298.15 K (kcal/mol): -2023.591650709
Atomization enthalpy at 298.15 K (kcal/mol): -2035.445923228
Atomization free energy at 298.15 K (kcal/mol): -1870.929378662