Molecule SMILES: CC1CC1C(O)C#C
Rotational constants A, B, C (GHz): 3.7039, 1.35049, 1.09047
Dipole moment mu (Debye): 1.3592
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1110.7944
Zero-point vibrational energy (Hartree): 0.151274
Internal energy at 0 K (Hartree): -347.750664
Internal energy at 298.15 K (Hartree): -347.741487
Enthalpy at 298.15 K (Hartree): -347.740543
Free energy at 298.15 K (Hartree): -347.784525
Heat capacity at 298.15 K (cal/mol K): 33.504
Atomization energy at 0 K (kcal/mol): -1729.384056059
Atomization energy at 298.15 K (kcal/mol): -1739.6237479211
Atomization enthalpy at 298.15 K (kcal/mol): -1749.700287443
Atomization free energy at 298.15 K (kcal/mol): -1610.504358536