Molecule SMILES: CC1CC2OC2C1C=O
Rotational constants A, B, C (GHz): 2.64139, 1.41371, 1.14579
Dipole moment mu (Debye): 3.0371
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1119.783
Zero-point vibrational energy (Hartree): 0.159198
Internal energy at 0 K (Hartree): -423.029682
Internal energy at 298.15 K (Hartree): -423.021383
Enthalpy at 298.15 K (Hartree): -423.020438
Free energy at 298.15 K (Hartree): -423.062898
Heat capacity at 298.15 K (cal/mol K): 31.465
Atomization energy at 0 K (kcal/mol): -1863.9464585101
Atomization energy at 298.15 K (kcal/mol): -1875.625656018
Atomization enthalpy at 298.15 K (kcal/mol): -1886.2939365271
Atomization free energy at 298.15 K (kcal/mol): -1735.278875605