Molecule SMILES: CCC1CC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.26497, 1.10235, 0.98958
Dipole moment mu (Debye): 1.3621
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1320.8902
Zero-point vibrational energy (Hartree): 0.206876
Internal energy at 0 K (Hartree): -388.289988
Internal energy at 298.15 K (Hartree): -388.281187
Enthalpy at 298.15 K (Hartree): -388.280243
Free energy at 298.15 K (Hartree): -388.323068
Heat capacity at 298.15 K (cal/mol K): 35.315
Atomization energy at 0 K (kcal/mol): -2163.281429199
Atomization energy at 298.15 K (kcal/mol): -2178.2004556741
Atomization enthalpy at 298.15 K (kcal/mol): -2191.241347712
Atomization free energy at 298.15 K (kcal/mol): -2008.042605198