Molecule SMILES: CC1(CC1)C(C=O)C#C
Rotational constants A, B, C (GHz): 1.82394, 1.68326, 1.00867
Dipole moment mu (Debye): 2.3302
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1215.409
Zero-point vibrational energy (Hartree): 0.155623
Internal energy at 0 K (Hartree): -385.852169
Internal energy at 298.15 K (Hartree): -385.842304
Enthalpy at 298.15 K (Hartree): -385.841359
Free energy at 298.15 K (Hartree): -385.887371
Heat capacity at 298.15 K (cal/mol K): 36.129
Atomization energy at 0 K (kcal/mol): -1889.2313061561
Atomization energy at 298.15 K (kcal/mol): -1899.9284520791
Atomization enthalpy at 298.15 K (kcal/mol): -1910.596732588
Atomization free energy at 298.15 K (kcal/mol): -1762.065979797