Molecule SMILES: C1CC23COC2C=CC13
Rotational constants A, B, C (GHz): 2.66764, 1.92316, 1.37644
Dipole moment mu (Debye): 2.0336
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 975.6795
Zero-point vibrational energy (Hartree): 0.161543
Internal energy at 0 K (Hartree): -385.867991
Internal energy at 298.15 K (Hartree): -385.860949
Enthalpy at 298.15 K (Hartree): -385.860005
Free energy at 298.15 K (Hartree): -385.899409
Heat capacity at 298.15 K (cal/mol K): 28.519
Atomization energy at 0 K (kcal/mol): -1899.1597535541
Atomization energy at 298.15 K (kcal/mol): -1911.6283573841
Atomization enthalpy at 298.15 K (kcal/mol): -1922.297265402
Atomization free energy at 298.15 K (kcal/mol): -1769.619933139