Molecule SMILES: CCC1COC(C)C1O
Rotational constants A, B, C (GHz): 3.23118, 1.07134, 0.90122
Dipole moment mu (Debye): 1.7588
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1400.0203
Zero-point vibrational energy (Hartree): 0.205186
Internal energy at 0 K (Hartree): -425.439097
Internal energy at 298.15 K (Hartree): -425.42903
Enthalpy at 298.15 K (Hartree): -425.428086
Free energy at 298.15 K (Hartree): -425.474018
Heat capacity at 298.15 K (cal/mol K): 37.442
Atomization energy at 0 K (kcal/mol): -2120.1728159171
Atomization energy at 298.15 K (kcal/mol): -2134.296788489
Atomization enthalpy at 298.15 K (kcal/mol): -2147.3376805271
Atomization free energy at 298.15 K (kcal/mol): -1965.833212313