Molecule SMILES: CC12CCOC1CC=C2
Rotational constants A, B, C (GHz): 2.15182, 1.9328, 1.44921
Dipole moment mu (Debye): 1.4036
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1026.9372
Zero-point vibrational energy (Hartree): 0.184457
Internal energy at 0 K (Hartree): -387.117128
Internal energy at 298.15 K (Hartree): -387.109137
Enthalpy at 298.15 K (Hartree): -387.108193
Free energy at 298.15 K (Hartree): -387.14956
Heat capacity at 298.15 K (cal/mol K): 31.881
Atomization energy at 0 K (kcal/mol): -2055.152843373
Atomization energy at 298.15 K (kcal/mol): -2068.80304665
Atomization enthalpy at 298.15 K (kcal/mol): -2080.657946678
Atomization free energy at 298.15 K (kcal/mol): -1912.8783553121