Molecule SMILES: CC1CC2(C)CC2O1
Rotational constants A, B, C (GHz): 3.97466, 1.62619, 1.38376
Dipole moment mu (Debye): 1.4617
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 987.4731
Zero-point vibrational energy (Hartree): 0.177041
Internal energy at 0 K (Hartree): -349.005244
Internal energy at 298.15 K (Hartree): -348.997262
Enthalpy at 298.15 K (Hartree): -348.996318
Free energy at 298.15 K (Hartree): -349.037166
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1888.7926773651
Atomization energy at 298.15 K (kcal/mol): -1901.55934797
Atomization enthalpy at 298.15 K (kcal/mol): -1912.821879502
Atomization free energy at 298.15 K (kcal/mol): -1755.3252781191