Molecule SMILES: CC12C3C1C1(O)C2C31O
Rotational constants A, B, C (GHz): 2.73437, 1.58213, 1.26171
Dipole moment mu (Debye): 2.2719
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1038.2859
Zero-point vibrational energy (Hartree): 0.133179
Internal energy at 0 K (Hartree): -421.705718
Internal energy at 298.15 K (Hartree): -421.697481
Enthalpy at 298.15 K (Hartree): -421.696537
Free energy at 298.15 K (Hartree): -421.737814
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1660.9987527481
Atomization energy at 298.15 K (kcal/mol): -1670.939750326
Atomization enthalpy at 298.15 K (kcal/mol): -1680.422666334
Atomization free energy at 298.15 K (kcal/mol): -1544.9993215351