Molecule SMILES: CC1(CC1)O
Rotational constants A, B, C (GHz): 6.57648, 5.31603, 3.98453
Dipole moment mu (Debye): 1.3822
Isotropic polarizability alpha (Bohr^3): 45.85
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 401.4888
Zero-point vibrational energy (Hartree): 0.113237
Internal energy at 0 K (Hartree): -232.33341
Internal energy at 298.15 K (Hartree): -232.327734
Enthalpy at 298.15 K (Hartree): -232.32679
Free energy at 298.15 K (Hartree): -232.36147
Heat capacity at 298.15 K (cal/mol K): 21.17
Atomization energy at 0 K (kcal/mol): -1179.440188531
Atomization energy at 298.15 K (kcal/mol): -1187.432143155
Atomization enthalpy at 298.15 K (kcal/mol): -1194.545585179
Atomization free energy at 298.15 K (kcal/mol): -1097.672628286