Molecule SMILES: CC1C2OC1(CO)C2C
Rotational constants A, B, C (GHz): 1.91888, 1.60119, 1.15088
Dipole moment mu (Debye): 2.1721
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1195.8223
Zero-point vibrational energy (Hartree): 0.180835
Internal energy at 0 K (Hartree): -424.161342
Internal energy at 298.15 K (Hartree): -424.15191
Enthalpy at 298.15 K (Hartree): -424.150966
Free energy at 298.15 K (Hartree): -424.19522
Heat capacity at 298.15 K (cal/mol K): 35.843
Atomization energy at 0 K (kcal/mol): -1946.2216735361
Atomization energy at 298.15 K (kcal/mol): -1958.967008835
Atomization enthalpy at 298.15 K (kcal/mol): -1970.821908863
Atomization free energy at 298.15 K (kcal/mol): -1804.598539817