Molecule SMILES: CC1C2OCC2CC1=O
Rotational constants A, B, C (GHz): 2.45747, 1.71455, 1.23812
Dipole moment mu (Debye): 3.2005
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1056.6065
Zero-point vibrational energy (Hartree): 0.159854
Internal energy at 0 K (Hartree): -423.045308
Internal energy at 298.15 K (Hartree): -423.037218
Enthalpy at 298.15 K (Hartree): -423.036274
Free energy at 298.15 K (Hartree): -423.078251
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1873.751914144
Atomization energy at 298.15 K (kcal/mol): -1885.562261033
Atomization enthalpy at 298.15 K (kcal/mol): -1896.231169051
Atomization free energy at 298.15 K (kcal/mol): -1744.9130212821