Molecule SMILES: CC(C)CC1C2COC12
Rotational constants A, B, C (GHz): 3.41419, 0.90812, 0.82795
Dipole moment mu (Debye): 1.5192
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1516.7753
Zero-point vibrational energy (Hartree): 0.204944
Internal energy at 0 K (Hartree): -388.250291
Internal energy at 298.15 K (Hartree): -388.240717
Enthalpy at 298.15 K (Hartree): -388.239772
Free energy at 298.15 K (Hartree): -388.28572
Heat capacity at 298.15 K (cal/mol K): 36.027
Atomization energy at 0 K (kcal/mol): -2138.3712044261
Atomization energy at 298.15 K (kcal/mol): -2152.8051664441
Atomization enthalpy at 298.15 K (kcal/mol): -2165.845430973
Atomization free energy at 298.15 K (kcal/mol): -1984.6063990661