Molecule SMILES: CCC1CCOC(C)O1
Rotational constants A, B, C (GHz): 2.47048, 1.23649, 0.87857
Dipole moment mu (Debye): 1.4833
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3468
Electronic spatial extent r2 (Bohr^2): 1401.1362
Zero-point vibrational energy (Hartree): 0.205751
Internal energy at 0 K (Hartree): -425.451562
Internal energy at 298.15 K (Hartree): -425.442067
Enthalpy at 298.15 K (Hartree): -425.441123
Free energy at 298.15 K (Hartree): -425.485669
Heat capacity at 298.15 K (cal/mol K): 36.145
Atomization energy at 0 K (kcal/mol): -2127.9947156021
Atomization energy at 298.15 K (kcal/mol): -2142.4776233221
Atomization enthalpy at 298.15 K (kcal/mol): -2155.51851536
Atomization free energy at 298.15 K (kcal/mol): -1973.144319672