Molecule SMILES: CC1(CC1)CC(=O)C#C
Rotational constants A, B, C (GHz): 2.49006, 1.22181, 0.96023
Dipole moment mu (Debye): 2.7438
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1279.3014
Zero-point vibrational energy (Hartree): 0.15629
Internal energy at 0 K (Hartree): -385.85925
Internal energy at 298.15 K (Hartree): -385.849501
Enthalpy at 298.15 K (Hartree): -385.848556
Free energy at 298.15 K (Hartree): -385.894894
Heat capacity at 298.15 K (cal/mol K): 35.726
Atomization energy at 0 K (kcal/mol): -1893.674697385
Atomization energy at 298.15 K (kcal/mol): -1904.444634352
Atomization enthalpy at 298.15 K (kcal/mol): -1915.112914861
Atomization free energy at 298.15 K (kcal/mol): -1766.7867300041