Molecule SMILES: CC1=CC2(CC2)OCC1
Rotational constants A, B, C (GHz): 2.88196, 1.33118, 1.01597
Dipole moment mu (Debye): 1.1891
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1246.5077
Zero-point vibrational energy (Hartree): 0.182808
Internal energy at 0 K (Hartree): -387.094015
Internal energy at 298.15 K (Hartree): -387.085487
Enthalpy at 298.15 K (Hartree): -387.084543
Free energy at 298.15 K (Hartree): -387.126841
Heat capacity at 298.15 K (cal/mol K): 33.739
Atomization energy at 0 K (kcal/mol): -2040.6492278561
Atomization energy at 298.15 K (kcal/mol): -2053.9624588001
Atomization enthalpy at 298.15 K (kcal/mol): -2065.817358828
Atomization free energy at 298.15 K (kcal/mol): -1898.6219783411