Molecule SMILES: CC1C2(C)CC1(O)C2O
Rotational constants A, B, C (GHz): 1.89932, 1.70819, 1.27489
Dipole moment mu (Debye): 1.6368
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1131.8349
Zero-point vibrational energy (Hartree): 0.180417
Internal energy at 0 K (Hartree): -424.184017
Internal energy at 298.15 K (Hartree): -424.174256
Enthalpy at 298.15 K (Hartree): -424.173312
Free energy at 298.15 K (Hartree): -424.217663
Heat capacity at 298.15 K (cal/mol K): 37.439
Atomization energy at 0 K (kcal/mol): -1960.4504401111
Atomization energy at 298.15 K (kcal/mol): -1972.9893249491
Atomization enthalpy at 298.15 K (kcal/mol): -1984.8442249771
Atomization free energy at 298.15 K (kcal/mol): -1818.6817243041