Molecule SMILES: CC1CC1(O)CC#C
Rotational constants A, B, C (GHz): 5.02444, 1.18785, 1.12962
Dipole moment mu (Debye): 0.9472
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1114.8824
Zero-point vibrational energy (Hartree): 0.150873
Internal energy at 0 K (Hartree): -347.759513
Internal energy at 298.15 K (Hartree): -347.750495
Enthalpy at 298.15 K (Hartree): -347.74955
Free energy at 298.15 K (Hartree): -347.792781
Heat capacity at 298.15 K (cal/mol K): 33.713
Atomization energy at 0 K (kcal/mol): -1734.9368832001
Atomization energy at 298.15 K (kcal/mol): -1745.2763489931
Atomization enthalpy at 298.15 K (kcal/mol): -1755.352261006
Atomization free energy at 298.15 K (kcal/mol): -1615.68507284