Molecule SMILES: CC12C3OC3C1C2C=O
Rotational constants A, B, C (GHz): 2.35945, 1.7483, 1.32544
Dipole moment mu (Debye): 4.4011
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1010.9195
Zero-point vibrational energy (Hartree): 0.133643
Internal energy at 0 K (Hartree): -421.752534
Internal energy at 298.15 K (Hartree): -421.744524
Enthalpy at 298.15 K (Hartree): -421.74358
Free energy at 298.15 K (Hartree): -421.785073
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1690.3762140921
Atomization energy at 298.15 K (kcal/mol): -1700.459656213
Atomization enthalpy at 298.15 K (kcal/mol): -1709.942572221
Atomization free energy at 298.15 K (kcal/mol): -1574.654769366