Molecule SMILES: CC1(CO1)C1CCCC1
Rotational constants A, B, C (GHz): 3.05672, 1.16521, 1.00016
Dipole moment mu (Debye): 1.6727
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1304.9516
Zero-point vibrational energy (Hartree): 0.20668
Internal energy at 0 K (Hartree): -388.293771
Internal energy at 298.15 K (Hartree): -388.284653
Enthalpy at 298.15 K (Hartree): -388.283709
Free energy at 298.15 K (Hartree): -388.328062
Heat capacity at 298.15 K (cal/mol K): 34.957
Atomization energy at 0 K (kcal/mol): -2165.655295746
Atomization energy at 298.15 K (kcal/mol): -2180.375401868
Atomization enthalpy at 298.15 K (kcal/mol): -2193.416293906
Atomization free energy at 298.15 K (kcal/mol): -2011.176385144