Molecule SMILES: CC#CC1(C)C2CC1O2
Rotational constants A, B, C (GHz): 3.45545, 1.04441, 0.88674
Dipole moment mu (Debye): 2.2048
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1365.5508
Zero-point vibrational energy (Hartree): 0.157017
Internal energy at 0 K (Hartree): -385.798139
Internal energy at 298.15 K (Hartree): -385.78894
Enthalpy at 298.15 K (Hartree): -385.787996
Free energy at 298.15 K (Hartree): -385.833206
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -1855.3269948861
Atomization energy at 298.15 K (kcal/mol): -1866.4420618031
Atomization enthalpy at 298.15 K (kcal/mol): -1877.110969821
Atomization free energy at 298.15 K (kcal/mol): -1728.0769548121