Molecule SMILES: CC12CC(O1)(C#C)C2O
Rotational constants A, B, C (GHz): 3.15372, 1.33636, 1.11307
Dipole moment mu (Debye): 1.6744
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1121.1536
Zero-point vibrational energy (Hartree): 0.133123
Internal energy at 0 K (Hartree): -421.733071
Internal energy at 298.15 K (Hartree): -421.724492
Enthalpy at 298.15 K (Hartree): -421.723547
Free energy at 298.15 K (Hartree): -421.765795
Heat capacity at 298.15 K (cal/mol K): 33.376
Atomization energy at 0 K (kcal/mol): -1678.1630064251
Atomization energy at 298.15 K (kcal/mol): -1687.889395925
Atomization enthalpy at 298.15 K (kcal/mol): -1697.371684424
Atomization free energy at 298.15 K (kcal/mol): -1562.5576508641