Molecule SMILES: CCC1OC2CC2C1O
Rotational constants A, B, C (GHz): 2.82645, 1.32934, 1.04746
Dipole moment mu (Debye): 1.7172
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1222.0617
Zero-point vibrational energy (Hartree): 0.1825
Internal energy at 0 K (Hartree): -424.213332
Internal energy at 298.15 K (Hartree): -424.204475
Enthalpy at 298.15 K (Hartree): -424.203531
Free energy at 298.15 K (Hartree): -424.246822
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -1978.8458664461
Atomization energy at 298.15 K (kcal/mol): -1991.95201942
Atomization enthalpy at 298.15 K (kcal/mol): -2003.806919448
Atomization free energy at 298.15 K (kcal/mol): -1836.979259235