Molecule SMILES: CC1OC1(C)COC=O
Rotational constants A, B, C (GHz): 3.73106, 0.86582, 0.81852
Dipole moment mu (Debye): 5.2004
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1463.1445
Zero-point vibrational energy (Hartree): 0.155752
Internal energy at 0 K (Hartree): -460.173254
Internal energy at 298.15 K (Hartree): -460.163177
Enthalpy at 298.15 K (Hartree): -460.162233
Free energy at 298.15 K (Hartree): -460.209017
Heat capacity at 298.15 K (cal/mol K): 35.281
Atomization energy at 0 K (kcal/mol): -1817.3633278951
Atomization energy at 298.15 K (kcal/mol): -1827.926186892
Atomization enthalpy at 298.15 K (kcal/mol): -1838.59509491
Atomization free energy at 298.15 K (kcal/mol): -1690.0379867411