Molecule SMILES: CC12CC(O1)C2(O)C#C
Rotational constants A, B, C (GHz): 2.51637, 1.46603, 1.43455
Dipole moment mu (Debye): 2.7273
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1026.2079
Zero-point vibrational energy (Hartree): 0.132112
Internal energy at 0 K (Hartree): -421.720947
Internal energy at 298.15 K (Hartree): -421.712007
Enthalpy at 298.15 K (Hartree): -421.711063
Free energy at 298.15 K (Hartree): -421.754016
Heat capacity at 298.15 K (cal/mol K): 34.125
Atomization energy at 0 K (kcal/mol): -1670.5550873091
Atomization energy at 298.15 K (kcal/mol): -1680.0549460601
Atomization enthalpy at 298.15 K (kcal/mol): -1689.5378620681
Atomization free energy at 298.15 K (kcal/mol): -1555.166222353