Molecule SMILES: COC1COC11CC1C
Rotational constants A, B, C (GHz): 2.33135, 1.3037, 1.01256
Dipole moment mu (Debye): 2.0549
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1288.8453
Zero-point vibrational energy (Hartree): 0.180273
Internal energy at 0 K (Hartree): -424.180497
Internal energy at 298.15 K (Hartree): -424.170787
Enthalpy at 298.15 K (Hartree): -424.169843
Free energy at 298.15 K (Hartree): -424.215461
Heat capacity at 298.15 K (cal/mol K): 35.339
Atomization energy at 0 K (kcal/mol): -1958.2416084311
Atomization energy at 298.15 K (kcal/mol): -1970.8124962281
Atomization enthalpy at 298.15 K (kcal/mol): -1982.667396256
Atomization free energy at 298.15 K (kcal/mol): -1817.2999494861