Molecule SMILES: CCC1(CC1)C(C)(C)O
Rotational constants A, B, C (GHz): 2.30201, 1.26031, 1.07531
Dipole moment mu (Debye): 1.4733
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1319.4462
Zero-point vibrational energy (Hartree): 0.226258
Internal energy at 0 K (Hartree): -389.482359
Internal energy at 298.15 K (Hartree): -389.471414
Enthalpy at 298.15 K (Hartree): -389.470469
Free energy at 298.15 K (Hartree): -389.518074
Heat capacity at 298.15 K (cal/mol K): 42.265
Atomization energy at 0 K (kcal/mol): -2283.653343124
Atomization energy at 298.15 K (kcal/mol): -2299.0040957911
Atomization enthalpy at 298.15 K (kcal/mol): -2313.23035233
Atomization free energy at 298.15 K (kcal/mol): -2116.6970435661