Molecule SMILES: CCC1(O)CC1CCO
Rotational constants A, B, C (GHz): 3.26334, 0.72494, 0.66084
Dipole moment mu (Debye): 1.6655
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1787.6171
Zero-point vibrational energy (Hartree): 0.203183
Internal energy at 0 K (Hartree): -425.409077
Internal energy at 298.15 K (Hartree): -425.39809
Enthalpy at 298.15 K (Hartree): -425.397145
Free energy at 298.15 K (Hartree): -425.445495
Heat capacity at 298.15 K (cal/mol K): 40.085
Atomization energy at 0 K (kcal/mol): -2101.3349957371
Atomization energy at 298.15 K (kcal/mol): -2114.8816600291
Atomization enthalpy at 298.15 K (kcal/mol): -2127.921924558
Atomization free energy at 298.15 K (kcal/mol): -1947.934773106