Molecule SMILES: CC1COC(C)C1
Rotational constants A, B, C (GHz): 5.34368, 1.86376, 1.52908
Dipole moment mu (Debye): 1.5746
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 868.0234
Zero-point vibrational energy (Hartree): 0.172026
Internal energy at 0 K (Hartree): -310.938181
Internal energy at 298.15 K (Hartree): -310.9305
Enthalpy at 298.15 K (Hartree): -310.929556
Free energy at 298.15 K (Hartree): -310.970011
Heat capacity at 298.15 K (cal/mol K): 28.351
Atomization energy at 0 K (kcal/mol): -1750.558092246
Atomization energy at 298.15 K (kcal/mol): -1762.624462807
Atomization enthalpy at 298.15 K (kcal/mol): -1773.294625843
Atomization free energy at 298.15 K (kcal/mol): -1626.160080577