Molecule SMILES: CC1(O)CC1C1COC1
Rotational constants A, B, C (GHz): 3.40009, 0.91299, 0.86233
Dipole moment mu (Debye): 3.0106
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1430.8135
Zero-point vibrational energy (Hartree): 0.18094
Internal energy at 0 K (Hartree): -424.186081
Internal energy at 298.15 K (Hartree): -424.176512
Enthalpy at 298.15 K (Hartree): -424.175568
Free energy at 298.15 K (Hartree): -424.221195
Heat capacity at 298.15 K (cal/mol K): 35.367
Atomization energy at 0 K (kcal/mol): -1961.7456186871
Atomization energy at 298.15 K (kcal/mol): -1974.404985253
Atomization enthalpy at 298.15 K (kcal/mol): -1986.259885281
Atomization free energy at 298.15 K (kcal/mol): -1820.8980860921