Molecule SMILES: CCC1C2CC2C1(C)O
Rotational constants A, B, C (GHz): 2.24863, 1.33142, 1.11493
Dipole moment mu (Debye): 1.1875
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1260.9659
Zero-point vibrational energy (Hartree): 0.204263
Internal energy at 0 K (Hartree): -388.267697
Internal energy at 298.15 K (Hartree): -388.257948
Enthalpy at 298.15 K (Hartree): -388.257004
Free energy at 298.15 K (Hartree): -388.301719
Heat capacity at 298.15 K (cal/mol K): 37.94
Atomization energy at 0 K (kcal/mol): -2149.2936260801
Atomization energy at 298.15 K (kcal/mol): -2163.6177740231
Atomization enthalpy at 298.15 K (kcal/mol): -2176.658666061
Atomization free energy at 298.15 K (kcal/mol): -1994.6459155571