Molecule SMILES: CC1(O)CC2CC12O
Rotational constants A, B, C (GHz): 2.76603, 2.13502, 1.80403
Dipole moment mu (Debye): 2.1995
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 842.7785
Zero-point vibrational energy (Hartree): 0.152156
Internal energy at 0 K (Hartree): -384.911301
Internal energy at 298.15 K (Hartree): -384.903196
Enthalpy at 298.15 K (Hartree): -384.902252
Free energy at 298.15 K (Hartree): -384.942893
Heat capacity at 298.15 K (cal/mol K): 31.937
Atomization energy at 0 K (kcal/mol): -1693.509366529
Atomization energy at 298.15 K (kcal/mol): -1704.42112053
Atomization enthalpy at 298.15 K (kcal/mol): -1714.497660052
Atomization free energy at 298.15 K (kcal/mol): -1572.949827413