Molecule SMILES: CC1(CC1)C(=O)C#C
Rotational constants A, B, C (GHz): 3.56076, 1.69113, 1.26909
Dipole moment mu (Debye): 2.8056
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 961.711
Zero-point vibrational energy (Hartree): 0.128005
Internal energy at 0 K (Hartree): -346.576599
Internal energy at 298.15 K (Hartree): -346.568209
Enthalpy at 298.15 K (Hartree): -346.567264
Free energy at 298.15 K (Hartree): -346.609515
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1620.499321888
Atomization energy at 298.15 K (kcal/mol): -1629.4557578451
Atomization enthalpy at 298.15 K (kcal/mol): -1638.345677848
Atomization free energy at 298.15 K (kcal/mol): -1514.397590132