Molecule SMILES: CCCOC1CC1(C)O
Rotational constants A, B, C (GHz): 3.41363, 0.72695, 0.69537
Dipole moment mu (Debye): 0.7839
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1774.9645
Zero-point vibrational energy (Hartree): 0.202318
Internal energy at 0 K (Hartree): -425.407798
Internal energy at 298.15 K (Hartree): -425.396856
Enthalpy at 298.15 K (Hartree): -425.395911
Free energy at 298.15 K (Hartree): -425.444379
Heat capacity at 298.15 K (cal/mol K): 39.83
Atomization energy at 0 K (kcal/mol): -2100.5324117261
Atomization energy at 298.15 K (kcal/mol): -2114.1073139231
Atomization enthalpy at 298.15 K (kcal/mol): -2127.147578452
Atomization free energy at 298.15 K (kcal/mol): -1947.2344730621