Molecule SMILES: CCC1CC1(C)C(C)O
Rotational constants A, B, C (GHz): 2.95028, 0.86991, 0.84666
Dipole moment mu (Debye): 1.4114
Isotropic polarizability alpha (Bohr^3): 89.51
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1585.4761
Zero-point vibrational energy (Hartree): 0.226364
Internal energy at 0 K (Hartree): -389.488719
Internal energy at 298.15 K (Hartree): -389.477428
Enthalpy at 298.15 K (Hartree): -389.476483
Free energy at 298.15 K (Hartree): -389.524872
Heat capacity at 298.15 K (cal/mol K): 42.01
Atomization energy at 0 K (kcal/mol): -2287.6443003641
Atomization energy at 298.15 K (kcal/mol): -2302.7779349171
Atomization enthalpy at 298.15 K (kcal/mol): -2317.004191456
Atomization free energy at 298.15 K (kcal/mol): -2120.9628497481