Molecule SMILES: CC12CCC1(CO)O2
Rotational constants A, B, C (GHz): 3.38566, 1.67371, 1.34688
Dipole moment mu (Debye): 2.1511
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 971.573
Zero-point vibrational energy (Hartree): 0.152334
Internal energy at 0 K (Hartree): -384.90878
Internal energy at 298.15 K (Hartree): -384.90046
Enthalpy at 298.15 K (Hartree): -384.899516
Free energy at 298.15 K (Hartree): -384.941506
Heat capacity at 298.15 K (cal/mol K): 30.99
Atomization energy at 0 K (kcal/mol): -1691.9274163401
Atomization energy at 298.15 K (kcal/mol): -1702.7042559061
Atomization enthalpy at 298.15 K (kcal/mol): -1712.780795428
Atomization free energy at 298.15 K (kcal/mol): -1572.0794724301