Molecule SMILES: CC12CCC1OC2C=O
Rotational constants A, B, C (GHz): 2.37418, 1.53062, 1.36364
Dipole moment mu (Debye): 3.7166
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1061.6269
Zero-point vibrational energy (Hartree): 0.157477
Internal energy at 0 K (Hartree): -423.00209
Internal energy at 298.15 K (Hartree): -422.99341
Enthalpy at 298.15 K (Hartree): -422.992465
Free energy at 298.15 K (Hartree): -423.036016
Heat capacity at 298.15 K (cal/mol K): 32.121
Atomization energy at 0 K (kcal/mol): -1846.6322301821
Atomization energy at 298.15 K (kcal/mol): -1858.072346761
Atomization enthalpy at 298.15 K (kcal/mol): -1868.74062727
Atomization free energy at 298.15 K (kcal/mol): -1718.4101786671