Molecule SMILES: CCC1CC2(C)OC12C
Rotational constants A, B, C (GHz): 2.78171, 1.15732, 0.9514
Dipole moment mu (Debye): 1.7494
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1377.7779
Zero-point vibrational energy (Hartree): 0.203239
Internal energy at 0 K (Hartree): -388.280413
Internal energy at 298.15 K (Hartree): -388.270248
Enthalpy at 298.15 K (Hartree): -388.269303
Free energy at 298.15 K (Hartree): -388.315037
Heat capacity at 298.15 K (cal/mol K): 38.189
Atomization energy at 0 K (kcal/mol): -2157.2730305241
Atomization energy at 298.15 K (kcal/mol): -2171.3361347231
Atomization enthalpy at 298.15 K (kcal/mol): -2184.376399252
Atomization free energy at 298.15 K (kcal/mol): -2003.0030804191