Molecule SMILES: C1CC23COC2CC13
Rotational constants A, B, C (GHz): 3.8261, 2.18818, 1.69078
Dipole moment mu (Debye): 1.86
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 811.8747
Zero-point vibrational energy (Hartree): 0.15547
Internal energy at 0 K (Hartree): -347.75026
Internal energy at 298.15 K (Hartree): -347.74377
Enthalpy at 298.15 K (Hartree): -347.742826
Free energy at 298.15 K (Hartree): -347.780725
Heat capacity at 298.15 K (cal/mol K): 26.092
Atomization energy at 0 K (kcal/mol): -1729.1305424231
Atomization energy at 298.15 K (kcal/mol): -1741.056350968
Atomization enthalpy at 298.15 K (kcal/mol): -1751.13289049
Atomization free energy at 298.15 K (kcal/mol): -1608.1198243361