Molecule SMILES: C1CC(C1)(CO)OC=O
Rotational constants A, B, C (GHz): 2.41282, 1.25856, 1.01304
Dipole moment mu (Debye): 3.589
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1233.9515
Zero-point vibrational energy (Hartree): 0.157684
Internal energy at 0 K (Hartree): -460.170084
Internal energy at 298.15 K (Hartree): -460.160758
Enthalpy at 298.15 K (Hartree): -460.159814
Free energy at 298.15 K (Hartree): -460.204456
Heat capacity at 298.15 K (cal/mol K): 33.992
Atomization energy at 0 K (kcal/mol): -1815.3741243651
Atomization energy at 298.15 K (kcal/mol): -1826.408242621
Atomization enthalpy at 298.15 K (kcal/mol): -1837.077150639
Atomization free energy at 298.15 K (kcal/mol): -1687.175918192