Molecule SMILES: OC1CC2C1CC21CO1
Rotational constants A, B, C (GHz): 4.02451, 1.11711, 1.02233
Dipole moment mu (Debye): 0.8841
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1195.3736
Zero-point vibrational energy (Hartree): 0.158795
Internal energy at 0 K (Hartree): -422.970132
Internal energy at 298.15 K (Hartree): -422.962101
Enthalpy at 298.15 K (Hartree): -422.961157
Free energy at 298.15 K (Hartree): -423.002877
Heat capacity at 298.15 K (cal/mol K): 31.549
Atomization energy at 0 K (kcal/mol): -1826.57829756
Atomization energy at 298.15 K (kcal/mol): -1838.4256674801
Atomization enthalpy at 298.15 K (kcal/mol): -1849.094575498
Atomization free energy at 298.15 K (kcal/mol): -1697.6151579161