Molecule SMILES: CC1CCOC1(C)CO
Rotational constants A, B, C (GHz): 2.20977, 1.41969, 1.11001
Dipole moment mu (Debye): 2.6801
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1229.7599
Zero-point vibrational energy (Hartree): 0.205454
Internal energy at 0 K (Hartree): -425.441083
Internal energy at 298.15 K (Hartree): -425.431324
Enthalpy at 298.15 K (Hartree): -425.430379
Free energy at 298.15 K (Hartree): -425.475547
Heat capacity at 298.15 K (cal/mol K): 37.396
Atomization energy at 0 K (kcal/mol): -2121.4190487911
Atomization energy at 298.15 K (kcal/mol): -2135.7362941351
Atomization enthalpy at 298.15 K (kcal/mol): -2148.7765586641
Atomization free energy at 298.15 K (kcal/mol): -1966.792673574