Molecule SMILES: CC1C(=O)OCC1(C)C
Rotational constants A, B, C (GHz): 2.37987, 1.47099, 1.2174
Dipole moment mu (Debye): 4.3388
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1142.8282
Zero-point vibrational energy (Hartree): 0.182028
Internal energy at 0 K (Hartree): -424.287191
Internal energy at 298.15 K (Hartree): -424.277904
Enthalpy at 298.15 K (Hartree): -424.27696
Free energy at 298.15 K (Hartree): -424.320669
Heat capacity at 298.15 K (cal/mol K): 35.532
Atomization energy at 0 K (kcal/mol): -2025.1930536771
Atomization energy at 298.15 K (kcal/mol): -2038.029377781
Atomization enthalpy at 298.15 K (kcal/mol): -2049.884277809
Atomization free energy at 298.15 K (kcal/mol): -1883.318916358