Molecule SMILES: CC1C2CCC1(O)C=C2
Rotational constants A, B, C (GHz): 2.13433, 1.96154, 1.56216
Dipole moment mu (Debye): 1.3624
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 994.529
Zero-point vibrational energy (Hartree): 0.184058
Internal energy at 0 K (Hartree): -387.102025
Internal energy at 298.15 K (Hartree): -387.093917
Enthalpy at 298.15 K (Hartree): -387.092972
Free energy at 298.15 K (Hartree): -387.133828
Heat capacity at 298.15 K (cal/mol K): 33.404
Atomization energy at 0 K (kcal/mol): -2045.6755749461
Atomization energy at 298.15 K (kcal/mol): -2059.2523596701
Atomization enthalpy at 298.15 K (kcal/mol): -2071.106632189
Atomization free energy at 298.15 K (kcal/mol): -1903.0063837241