Molecule SMILES: CC1CC(=O)OC1(C)C
Rotational constants A, B, C (GHz): 2.18778, 1.51581, 1.22272
Dipole moment mu (Debye): 4.4493
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1151.9678
Zero-point vibrational energy (Hartree): 0.181533
Internal energy at 0 K (Hartree): -424.294782
Internal energy at 298.15 K (Hartree): -424.285578
Enthalpy at 298.15 K (Hartree): -424.284634
Free energy at 298.15 K (Hartree): -424.328157
Heat capacity at 298.15 K (cal/mol K): 35.742
Atomization energy at 0 K (kcal/mol): -2029.9564744961
Atomization energy at 298.15 K (kcal/mol): -2042.844881847
Atomization enthalpy at 298.15 K (kcal/mol): -2054.699781875
Atomization free energy at 298.15 K (kcal/mol): -1888.01770375