Molecule SMILES: C1CC1(CO)O
Rotational constants A, B, C (GHz): 5.94194, 2.85945, 2.4711
Dipole moment mu (Debye): 2.0651
Isotropic polarizability alpha (Bohr^3): 49.73
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 568.4896
Zero-point vibrational energy (Hartree): 0.1187
Internal energy at 0 K (Hartree): -307.544316
Internal energy at 298.15 K (Hartree): -307.537691
Enthalpy at 298.15 K (Hartree): -307.536747
Free energy at 298.15 K (Hartree): -307.574152
Heat capacity at 298.15 K (cal/mol K): 24.458
Atomization energy at 0 K (kcal/mol): -1271.261697974
Atomization energy at 298.15 K (kcal/mol): -1279.546699301
Atomization enthalpy at 298.15 K (kcal/mol): -1287.252509821
Atomization free energy at 298.15 K (kcal/mol): -1181.225451636