Molecule SMILES: CC1C2CCC1(C)C2O
Rotational constants A, B, C (GHz): 2.01919, 1.61917, 1.48175
Dipole moment mu (Debye): 1.1963
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1105.7433
Zero-point vibrational energy (Hartree): 0.206339
Internal energy at 0 K (Hartree): -388.290014
Internal energy at 298.15 K (Hartree): -388.280948
Enthalpy at 298.15 K (Hartree): -388.280003
Free energy at 298.15 K (Hartree): -388.32276
Heat capacity at 298.15 K (cal/mol K): 36.327
Atomization energy at 0 K (kcal/mol): -2163.2977444331
Atomization energy at 298.15 K (kcal/mol): -2178.0504810231
Atomization enthalpy at 298.15 K (kcal/mol): -2191.090745552
Atomization free energy at 298.15 K (kcal/mol): -2007.8493324261