Molecule SMILES: C#CC12CC(C1)OCO2
Rotational constants A, B, C (GHz): 3.63462, 1.4099, 1.22231
Dipole moment mu (Debye): 1.5894
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1030.0949
Zero-point vibrational energy (Hartree): 0.13622
Internal energy at 0 K (Hartree): -421.762501
Internal energy at 298.15 K (Hartree): -421.755125
Enthalpy at 298.15 K (Hartree): -421.754181
Free energy at 298.15 K (Hartree): -421.793976
Heat capacity at 298.15 K (cal/mol K): 29.873
Atomization energy at 0 K (kcal/mol): -1696.6305962951
Atomization energy at 298.15 K (kcal/mol): -1707.1118791221
Atomization enthalpy at 298.15 K (kcal/mol): -1716.5947951301
Atomization free energy at 298.15 K (kcal/mol): -1580.2414819931