Molecule SMILES: O=C1C2CC1CCC2
Rotational constants A, B, C (GHz): 3.10723, 2.07039, 1.92505
Dipole moment mu (Debye): 2.9895
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 813.1604
Zero-point vibrational energy (Hartree): 0.156825
Internal energy at 0 K (Hartree): -347.824114
Internal energy at 298.15 K (Hartree): -347.817492
Enthalpy at 298.15 K (Hartree): -347.816548
Free energy at 298.15 K (Hartree): -347.854678
Heat capacity at 298.15 K (cal/mol K): 26.505
Atomization energy at 0 K (kcal/mol): -1775.474592109
Atomization energy at 298.15 K (kcal/mol): -1787.317569466
Atomization enthalpy at 298.15 K (kcal/mol): -1797.394108988
Atomization free energy at 298.15 K (kcal/mol): -1654.525997413