Molecule SMILES: COC1COC2CCC12
Rotational constants A, B, C (GHz): 3.01537, 1.32445, 1.06894
Dipole moment mu (Debye): 1.0547
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1197.7209
Zero-point vibrational energy (Hartree): 0.183688
Internal energy at 0 K (Hartree): -424.20687
Internal energy at 298.15 K (Hartree): -424.198382
Enthalpy at 298.15 K (Hartree): -424.197437
Free energy at 298.15 K (Hartree): -424.240416
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1974.790903288
Atomization energy at 298.15 K (kcal/mol): -1988.128607083
Atomization enthalpy at 298.15 K (kcal/mol): -1999.982879602
Atomization free energy at 298.15 K (kcal/mol): -1832.959436581