Molecule SMILES: CC12CCC1(OC2)C=O
Rotational constants A, B, C (GHz): 2.22415, 1.53984, 1.47087
Dipole moment mu (Debye): 2.7273
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1045.7487
Zero-point vibrational energy (Hartree): 0.15738
Internal energy at 0 K (Hartree): -423.008409
Internal energy at 298.15 K (Hartree): -422.999602
Enthalpy at 298.15 K (Hartree): -422.998658
Free energy at 298.15 K (Hartree): -423.042134
Heat capacity at 298.15 K (cal/mol K): 32.652
Atomization energy at 0 K (kcal/mol): -1850.597459553
Atomization energy at 298.15 K (kcal/mol): -1861.957882489
Atomization enthalpy at 298.15 K (kcal/mol): -1872.626790507
Atomization free energy at 298.15 K (kcal/mol): -1722.249278729