Molecule SMILES: CCC12OC1COC2C
Rotational constants A, B, C (GHz): 2.56082, 1.49393, 1.1227
Dipole moment mu (Debye): 2.2018
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1170.7201
Zero-point vibrational energy (Hartree): 0.181768
Internal energy at 0 K (Hartree): -424.223666
Internal energy at 298.15 K (Hartree): -424.214575
Enthalpy at 298.15 K (Hartree): -424.21363
Free energy at 298.15 K (Hartree): -424.257506
Heat capacity at 298.15 K (cal/mol K): 34.291
Atomization energy at 0 K (kcal/mol): -1985.3305444521
Atomization energy at 298.15 K (kcal/mol): -1998.2898603201
Atomization enthalpy at 298.15 K (kcal/mol): -2010.1441328391
Atomization free energy at 298.15 K (kcal/mol): -1843.683565391