Molecule SMILES: CC12CCC(O1)C=CC2
Rotational constants A, B, C (GHz): 2.46873, 1.90404, 1.46731
Dipole moment mu (Debye): 1.3261
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1001.817
Zero-point vibrational energy (Hartree): 0.184963
Internal energy at 0 K (Hartree): -387.120881
Internal energy at 298.15 K (Hartree): -387.11327
Enthalpy at 298.15 K (Hartree): -387.112326
Free energy at 298.15 K (Hartree): -387.152341
Heat capacity at 298.15 K (cal/mol K): 31.666
Atomization energy at 0 K (kcal/mol): -2057.50788465
Atomization energy at 298.15 K (kcal/mol): -2071.3965413471
Atomization enthalpy at 298.15 K (kcal/mol): -2083.251441375
Atomization free energy at 298.15 K (kcal/mol): -1914.623457841