Molecule SMILES: C1CC23OC4C2C=C1C34
Rotational constants A, B, C (GHz): 2.79714, 1.73845, 1.15764
Dipole moment mu (Debye): 2.4988
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1036.0292
Zero-point vibrational energy (Hartree): 0.137415
Internal energy at 0 K (Hartree): -384.728977
Internal energy at 298.15 K (Hartree): -384.721804
Enthalpy at 298.15 K (Hartree): -384.72086
Free energy at 298.15 K (Hartree): -384.760968
Heat capacity at 298.15 K (cal/mol K): 28.158
Atomization energy at 0 K (kcal/mol): -1812.269837342
Atomization energy at 298.15 K (kcal/mol): -1822.879132005
Atomization enthalpy at 298.15 K (kcal/mol): -1832.362048013
Atomization free energy at 298.15 K (kcal/mol): -1696.460541356