Molecule SMILES: CC1(C)OC2CC12O
Rotational constants A, B, C (GHz): 2.79748, 2.12178, 1.79701
Dipole moment mu (Debye): 2.1383
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 848.7278
Zero-point vibrational energy (Hartree): 0.151237
Internal energy at 0 K (Hartree): -384.901189
Internal energy at 298.15 K (Hartree): -384.892936
Enthalpy at 298.15 K (Hartree): -384.891992
Free energy at 298.15 K (Hartree): -384.93292
Heat capacity at 298.15 K (cal/mol K): 32.059
Atomization energy at 0 K (kcal/mol): -1687.163995521
Atomization energy at 298.15 K (kcal/mol): -1697.98287819
Atomization enthalpy at 298.15 K (kcal/mol): -1708.059417712
Atomization free energy at 298.15 K (kcal/mol): -1566.691680156