Molecule SMILES: CC1C2CCOC12C=O
Rotational constants A, B, C (GHz): 2.38154, 1.52795, 1.21848
Dipole moment mu (Debye): 4.1217
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1105.6007
Zero-point vibrational energy (Hartree): 0.158865
Internal energy at 0 K (Hartree): -423.028108
Internal energy at 298.15 K (Hartree): -423.019541
Enthalpy at 298.15 K (Hartree): -423.018597
Free energy at 298.15 K (Hartree): -423.061413
Heat capacity at 298.15 K (cal/mol K): 31.902
Atomization energy at 0 K (kcal/mol): -1862.958759344
Atomization energy at 298.15 K (kcal/mol): -1874.4697844401
Atomization enthalpy at 298.15 K (kcal/mol): -1885.138692458
Atomization free energy at 298.15 K (kcal/mol): -1734.3470247401