Molecule SMILES: CC(C)C1(CC1)C1OC1
Rotational constants A, B, C (GHz): 2.07888, 1.41527, 1.1436
Dipole moment mu (Debye): 1.6828
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 1241.9602
Zero-point vibrational energy (Hartree): 0.204214
Internal energy at 0 K (Hartree): -388.259245
Internal energy at 298.15 K (Hartree): -388.249329
Enthalpy at 298.15 K (Hartree): -388.248385
Free energy at 298.15 K (Hartree): -388.294351
Heat capacity at 298.15 K (cal/mol K): 37.464
Atomization energy at 0 K (kcal/mol): -2143.9899200121
Atomization energy at 298.15 K (kcal/mol): -2158.2092739521
Atomization enthalpy at 298.15 K (kcal/mol): -2171.25016599
Atomization free energy at 298.15 K (kcal/mol): -1990.0224292451