Molecule SMILES: CC1C2CC2C1OC=O
Rotational constants A, B, C (GHz): 3.05396, 1.10227, 0.94626
Dipole moment mu (Debye): 4.1513
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1285.2157
Zero-point vibrational energy (Hartree): 0.158415
Internal energy at 0 K (Hartree): -423.022138
Internal energy at 298.15 K (Hartree): -423.013358
Enthalpy at 298.15 K (Hartree): -423.012414
Free energy at 298.15 K (Hartree): -423.056505
Heat capacity at 298.15 K (cal/mol K): 32.184
Atomization energy at 0 K (kcal/mol): -1859.2125306141
Atomization energy at 298.15 K (kcal/mol): -1870.5898962931
Atomization enthalpy at 298.15 K (kcal/mol): -1881.258804311
Atomization free energy at 298.15 K (kcal/mol): -1731.2672105681