Molecule SMILES: CCC1(CO1)C(C)(C)O
Rotational constants A, B, C (GHz): 2.39533, 1.27646, 1.10752
Dipole moment mu (Debye): 1.8349
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1265.3915
Zero-point vibrational energy (Hartree): 0.202914
Internal energy at 0 K (Hartree): -425.419834
Internal energy at 298.15 K (Hartree): -425.409428
Enthalpy at 298.15 K (Hartree): -425.408484
Free energy at 298.15 K (Hartree): -425.454455
Heat capacity at 298.15 K (cal/mol K): 40.039
Atomization energy at 0 K (kcal/mol): -2108.0851100501
Atomization energy at 298.15 K (kcal/mol): -2121.996357071
Atomization enthalpy at 298.15 K (kcal/mol): -2135.037249109
Atomization free energy at 298.15 K (kcal/mol): -1953.557253746