Molecule SMILES: CC1(CC1)C(O)C#C
Rotational constants A, B, C (GHz): 2.99328, 1.5732, 1.41034
Dipole moment mu (Debye): 1.3754
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 986.7435
Zero-point vibrational energy (Hartree): 0.151041
Internal energy at 0 K (Hartree): -347.753323
Internal energy at 298.15 K (Hartree): -347.744257
Enthalpy at 298.15 K (Hartree): -347.743313
Free energy at 298.15 K (Hartree): -347.786565
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -1731.0526024901
Atomization energy at 298.15 K (kcal/mol): -1741.3619478511
Atomization enthalpy at 298.15 K (kcal/mol): -1751.438487373
Atomization free energy at 298.15 K (kcal/mol): -1611.7844768961