Molecule SMILES: CC1(C)C2OCC12C=O
Rotational constants A, B, C (GHz): 2.27324, 1.54851, 1.14926
Dipole moment mu (Debye): 3.0073
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1131.4345
Zero-point vibrational energy (Hartree): 0.15718
Internal energy at 0 K (Hartree): -422.998398
Internal energy at 298.15 K (Hartree): -422.989422
Enthalpy at 298.15 K (Hartree): -422.988477
Free energy at 298.15 K (Hartree): -423.031673
Heat capacity at 298.15 K (cal/mol K): 33.747
Atomization energy at 0 K (kcal/mol): -1844.3154669541
Atomization energy at 298.15 K (kcal/mol): -1855.569840869
Atomization enthalpy at 298.15 K (kcal/mol): -1866.238121378
Atomization free energy at 298.15 K (kcal/mol): -1715.68490708