Molecule SMILES: CC1(C)OCC1C1CO1
Rotational constants A, B, C (GHz): 2.95984, 1.20277, 1.10318
Dipole moment mu (Debye): 2.717
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1218.6307
Zero-point vibrational energy (Hartree): 0.180685
Internal energy at 0 K (Hartree): -424.192179
Internal energy at 298.15 K (Hartree): -424.182818
Enthalpy at 298.15 K (Hartree): -424.181874
Free energy at 298.15 K (Hartree): -424.226428
Heat capacity at 298.15 K (cal/mol K): 34.997
Atomization energy at 0 K (kcal/mol): -1965.5721685691
Atomization energy at 298.15 K (kcal/mol): -1978.362057007
Atomization enthalpy at 298.15 K (kcal/mol): -1990.216957035
Atomization free energy at 298.15 K (kcal/mol): -1824.181840689