Molecule SMILES: CC1CC2OC2(CO)C1
Rotational constants A, B, C (GHz): 3.11918, 1.15975, 1.0807
Dipole moment mu (Debye): 1.5381
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1237.6495
Zero-point vibrational energy (Hartree): 0.18236
Internal energy at 0 K (Hartree): -424.224351
Internal energy at 298.15 K (Hartree): -424.215254
Enthalpy at 298.15 K (Hartree): -424.21431
Free energy at 298.15 K (Hartree): -424.258101
Heat capacity at 298.15 K (cal/mol K): 34.59
Atomization energy at 0 K (kcal/mol): -1985.7603881171
Atomization energy at 298.15 K (kcal/mol): -1998.7159389311
Atomization enthalpy at 298.15 K (kcal/mol): -2010.5708389591
Atomization free energy at 298.15 K (kcal/mol): -1844.056933246