Molecule SMILES: O=CC1(CC2CC2)CO1
Rotational constants A, B, C (GHz): 2.60339, 1.21941, 0.9528
Dipole moment mu (Debye): 2.0434
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1276.8967
Zero-point vibrational energy (Hartree): 0.157364
Internal energy at 0 K (Hartree): -422.999669
Internal energy at 298.15 K (Hartree): -422.99067
Enthalpy at 298.15 K (Hartree): -422.989726
Free energy at 298.15 K (Hartree): -423.034038
Heat capacity at 298.15 K (cal/mol K): 33.037
Atomization energy at 0 K (kcal/mol): -1845.1130308931
Atomization energy at 298.15 K (kcal/mol): -1856.3529721011
Atomization enthalpy at 298.15 K (kcal/mol): -1867.021880119
Atomization free energy at 298.15 K (kcal/mol): -1717.1689658651