Molecule SMILES: CC1(COC2CC12)C=O
Rotational constants A, B, C (GHz): 2.60534, 1.51749, 1.28144
Dipole moment mu (Debye): 3.2853
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1061.722
Zero-point vibrational energy (Hartree): 0.158529
Internal energy at 0 K (Hartree): -423.021449
Internal energy at 298.15 K (Hartree): -423.013044
Enthalpy at 298.15 K (Hartree): -423.0121
Free energy at 298.15 K (Hartree): -423.054472
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1858.7801769131
Atomization energy at 298.15 K (kcal/mol): -1870.392858467
Atomization enthalpy at 298.15 K (kcal/mol): -1881.061766485
Atomization free energy at 298.15 K (kcal/mol): -1729.991484771