Molecule SMILES: CC1CC1(OC=O)C#C
Rotational constants A, B, C (GHz): 1.88087, 1.45854, 0.95924
Dipole moment mu (Debye): 3.8517
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1256.9342
Zero-point vibrational energy (Hartree): 0.132123
Internal energy at 0 K (Hartree): -421.798785
Internal energy at 298.15 K (Hartree): -421.789205
Enthalpy at 298.15 K (Hartree): -421.788261
Free energy at 298.15 K (Hartree): -421.833505
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -1719.3991328511
Atomization energy at 298.15 K (kcal/mol): -1728.497385842
Atomization enthalpy at 298.15 K (kcal/mol): -1737.98030185
Atomization free energy at 298.15 K (kcal/mol): -1605.046285254