Molecule SMILES: CCCCOC1CC1O
Rotational constants A, B, C (GHz): 4.44299, 0.59877, 0.56684
Dipole moment mu (Debye): 1.7979
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 2055.1128
Zero-point vibrational energy (Hartree): 0.203575
Internal energy at 0 K (Hartree): -425.399997
Internal energy at 298.15 K (Hartree): -425.389374
Enthalpy at 298.15 K (Hartree): -425.38843
Free energy at 298.15 K (Hartree): -425.436764
Heat capacity at 298.15 K (cal/mol K): 38.384
Atomization energy at 0 K (kcal/mol): -2095.6372140171
Atomization energy at 298.15 K (kcal/mol): -2109.412291585
Atomization enthalpy at 298.15 K (kcal/mol): -2122.4531836231
Atomization free energy at 298.15 K (kcal/mol): -1942.455992027