Molecule SMILES: CC(=O)COC1(CC1)C
Rotational constants A, B, C (GHz): 3.23299, 0.99304, 0.85803
Dipole moment mu (Debye): 2.9311
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1439.128
Zero-point vibrational energy (Hartree): 0.178424
Internal energy at 0 K (Hartree): -424.224564
Internal energy at 298.15 K (Hartree): -424.214179
Enthalpy at 298.15 K (Hartree): -424.213235
Free energy at 298.15 K (Hartree): -424.260766
Heat capacity at 298.15 K (cal/mol K): 37.456
Atomization energy at 0 K (kcal/mol): -1985.894047534
Atomization energy at 298.15 K (kcal/mol): -1998.0413667561
Atomization enthalpy at 298.15 K (kcal/mol): -2009.896266784
Atomization free energy at 298.15 K (kcal/mol): -1845.729244731