Molecule SMILES: CC(C)C(O)CC1CO1
Rotational constants A, B, C (GHz): 3.38426, 0.7688, 0.74546
Dipole moment mu (Debye): 2.8305
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1670.653
Zero-point vibrational energy (Hartree): 0.203342
Internal energy at 0 K (Hartree): -425.407839
Internal energy at 298.15 K (Hartree): -425.397173
Enthalpy at 298.15 K (Hartree): -425.396229
Free energy at 298.15 K (Hartree): -425.443954
Heat capacity at 298.15 K (cal/mol K): 39.018
Atomization energy at 0 K (kcal/mol): -2100.5581395951
Atomization energy at 298.15 K (kcal/mol): -2114.306234276
Atomization enthalpy at 298.15 K (kcal/mol): -2127.347126314
Atomization free energy at 298.15 K (kcal/mol): -1946.967781737