Molecule SMILES: CC1=CCOC2CC2C1
Rotational constants A, B, C (GHz): 2.72575, 1.46457, 1.03981
Dipole moment mu (Debye): 1.1787
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1202.9652
Zero-point vibrational energy (Hartree): 0.183607
Internal energy at 0 K (Hartree): -387.080908
Internal energy at 298.15 K (Hartree): -387.072637
Enthalpy at 298.15 K (Hartree): -387.071693
Free energy at 298.15 K (Hartree): -387.113402
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -2032.4244673931
Atomization energy at 298.15 K (kcal/mol): -2045.89896815
Atomization enthalpy at 298.15 K (kcal/mol): -2057.753868178
Atomization free energy at 298.15 K (kcal/mol): -1890.1888848901