Molecule SMILES: CC1(CC(C1)C=O)C#C
Rotational constants A, B, C (GHz): 3.494, 0.91185, 0.8209
Dipole moment mu (Debye): 2.4841
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1424.1448
Zero-point vibrational energy (Hartree): 0.156392
Internal energy at 0 K (Hartree): -385.859599
Internal energy at 298.15 K (Hartree): -385.850125
Enthalpy at 298.15 K (Hartree): -385.849181
Free energy at 298.15 K (Hartree): -385.89416
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -1893.8936980261
Atomization energy at 298.15 K (kcal/mol): -1904.8361999681
Atomization enthalpy at 298.15 K (kcal/mol): -1915.505107986
Atomization free energy at 298.15 K (kcal/mol): -1766.3261383981