Molecule SMILES: CCC1COC(C)C1C
Rotational constants A, B, C (GHz): 3.10109, 1.04467, 0.88186
Dipole moment mu (Debye): 1.5527
Isotropic polarizability alpha (Bohr^3): 88.59
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1459.7383
Zero-point vibrational energy (Hartree): 0.228748
Internal energy at 0 K (Hartree): -389.511434
Internal energy at 298.15 K (Hartree): -389.501111
Enthalpy at 298.15 K (Hartree): -389.500167
Free energy at 298.15 K (Hartree): -389.546562
Heat capacity at 298.15 K (cal/mol K): 38.704
Atomization energy at 0 K (kcal/mol): -2301.8981672991
Atomization energy at 298.15 K (kcal/mol): -2317.639230564
Atomization enthalpy at 298.15 K (kcal/mol): -2331.866114612
Atomization free energy at 298.15 K (kcal/mol): -2134.573519958