Molecule SMILES: CCC1CC(C)(C)O1
Rotational constants A, B, C (GHz): 3.99296, 1.21136, 1.18738
Dipole moment mu (Debye): 1.4723
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1183.8171
Zero-point vibrational energy (Hartree): 0.198268
Internal energy at 0 K (Hartree): -350.212377
Internal energy at 298.15 K (Hartree): -350.202937
Enthalpy at 298.15 K (Hartree): -350.201993
Free energy at 298.15 K (Hartree): -350.246389
Heat capacity at 298.15 K (cal/mol K): 35.222
Atomization energy at 0 K (kcal/mol): -2018.4278791481
Atomization energy at 298.15 K (kcal/mol): -2032.0567471191
Atomization enthalpy at 298.15 K (kcal/mol): -2044.505270661
Atomization free energy at 298.15 K (kcal/mol): -1872.9010119401