Molecule SMILES: CC1(O)C2C1C1CCC21
Rotational constants A, B, C (GHz): 3.19251, 1.45744, 1.31345
Dipole moment mu (Debye): 1.4037
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1076.9138
Zero-point vibrational energy (Hartree): 0.182658
Internal energy at 0 K (Hartree): -387.031593
Internal energy at 298.15 K (Hartree): -387.023437
Enthalpy at 298.15 K (Hartree): -387.022493
Free energy at 298.15 K (Hartree): -387.063476
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -2001.478861058
Atomization energy at 298.15 K (kcal/mol): -2015.02552535
Atomization enthalpy at 298.15 K (kcal/mol): -2026.880425378
Atomization free energy at 298.15 K (kcal/mol): -1858.859870556