Molecule SMILES: CC1OCC2COC12C
Rotational constants A, B, C (GHz): 2.04616, 1.9093, 1.44025
Dipole moment mu (Debye): 2.0781
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1045.4999
Zero-point vibrational energy (Hartree): 0.182672
Internal energy at 0 K (Hartree): -424.228231
Internal energy at 298.15 K (Hartree): -424.219647
Enthalpy at 298.15 K (Hartree): -424.218703
Free energy at 298.15 K (Hartree): -424.260962
Heat capacity at 298.15 K (cal/mol K): 33.329
Atomization energy at 0 K (kcal/mol): -1988.1951230371
Atomization energy at 298.15 K (kcal/mol): -2001.472585968
Atomization enthalpy at 298.15 K (kcal/mol): -2013.327485996
Atomization free energy at 298.15 K (kcal/mol): -1845.852236495