Molecule SMILES: CCC1(C)CC(O)C1
Rotational constants A, B, C (GHz): 3.68173, 1.23618, 1.13906
Dipole moment mu (Debye): 1.5755
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1171.6744
Zero-point vibrational energy (Hartree): 0.199008
Internal energy at 0 K (Hartree): -350.202428
Internal energy at 298.15 K (Hartree): -350.193164
Enthalpy at 298.15 K (Hartree): -350.192219
Free energy at 298.15 K (Hartree): -350.23583
Heat capacity at 298.15 K (cal/mol K): 35.457
Atomization energy at 0 K (kcal/mol): -2012.184792107
Atomization energy at 298.15 K (kcal/mol): -2025.9241016621
Atomization enthalpy at 298.15 K (kcal/mol): -2038.371997695
Atomization free energy at 298.15 K (kcal/mol): -1866.2751444091