Molecule SMILES: CC1C(OC1(C)C)C=O
Rotational constants A, B, C (GHz): 2.33212, 1.35562, 1.07141
Dipole moment mu (Debye): 3.6365
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1233.2551
Zero-point vibrational energy (Hartree): 0.178716
Internal energy at 0 K (Hartree): -424.231469
Internal energy at 298.15 K (Hartree): -424.221294
Enthalpy at 298.15 K (Hartree): -424.220349
Free energy at 298.15 K (Hartree): -424.266733
Heat capacity at 298.15 K (cal/mol K): 37.039
Atomization energy at 0 K (kcal/mol): -1990.2269971791
Atomization energy at 298.15 K (kcal/mol): -2002.506093291
Atomization enthalpy at 298.15 K (kcal/mol): -2014.36036581
Atomization free energy at 298.15 K (kcal/mol): -1849.473590934