Molecule SMILES: CC1(O)CCC11CO1
Rotational constants A, B, C (GHz): 2.82277, 2.00543, 1.72192
Dipole moment mu (Debye): 3.0249
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 869.9503
Zero-point vibrational energy (Hartree): 0.151755
Internal energy at 0 K (Hartree): -384.906303
Internal energy at 298.15 K (Hartree): -384.898143
Enthalpy at 298.15 K (Hartree): -384.897199
Free energy at 298.15 K (Hartree): -384.938336
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1690.373076547
Atomization energy at 298.15 K (kcal/mol): -1701.250317553
Atomization enthalpy at 298.15 K (kcal/mol): -1711.326857075
Atomization free energy at 298.15 K (kcal/mol): -1570.0902689