Molecule SMILES: C1CC(C1)O
Rotational constants A, B, C (GHz): 10.09703, 4.26865, 3.40487
Dipole moment mu (Debye): 1.4604
Isotropic polarizability alpha (Bohr^3): 45.55
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 413.9118
Zero-point vibrational energy (Hartree): 0.115063
Internal energy at 0 K (Hartree): -232.333258
Internal energy at 298.15 K (Hartree): -232.328097
Enthalpy at 298.15 K (Hartree): -232.327153
Free energy at 298.15 K (Hartree): -232.361103
Heat capacity at 298.15 K (cal/mol K): 19.023
Atomization energy at 0 K (kcal/mol): -1179.344807163
Atomization energy at 298.15 K (kcal/mol): -1187.659928922
Atomization enthalpy at 298.15 K (kcal/mol): -1194.773370946
Atomization free energy at 298.15 K (kcal/mol): -1097.442332483