Molecule SMILES: CC12CC(C#C)C1C2O
Rotational constants A, B, C (GHz): 3.23166, 1.27999, 1.08991
Dipole moment mu (Debye): 1.544
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1165.7493
Zero-point vibrational energy (Hartree): 0.157306
Internal energy at 0 K (Hartree): -385.827906
Internal energy at 298.15 K (Hartree): -385.818749
Enthalpy at 298.15 K (Hartree): -385.817805
Free energy at 298.15 K (Hartree): -385.861177
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1874.006055289
Atomization energy at 298.15 K (kcal/mol): -1885.1474775841
Atomization enthalpy at 298.15 K (kcal/mol): -1895.816385602
Atomization free energy at 298.15 K (kcal/mol): -1745.6290090511