Molecule SMILES: CC(OC1CC1C)C=O
Rotational constants A, B, C (GHz): 3.51534, 0.83268, 0.74594
Dipole moment mu (Debye): 2.7016
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1578.6194
Zero-point vibrational energy (Hartree): 0.178652
Internal energy at 0 K (Hartree): -424.214707
Internal energy at 298.15 K (Hartree): -424.204297
Enthalpy at 298.15 K (Hartree): -424.203352
Free energy at 298.15 K (Hartree): -424.251226
Heat capacity at 298.15 K (cal/mol K): 37.002
Atomization energy at 0 K (kcal/mol): -1979.708691321
Atomization energy at 298.15 K (kcal/mol): -1991.840322818
Atomization enthalpy at 298.15 K (kcal/mol): -2003.694595337
Atomization free energy at 298.15 K (kcal/mol): -1839.7428088711