Molecule SMILES: CC12CCN=C3OC1C23
Rotational constants A, B, C (GHz): 2.6504, 2.06878, 1.38233
Dipole moment mu (Debye): 3.8066
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 948.4258
Zero-point vibrational energy (Hartree): 0.148179
Internal energy at 0 K (Hartree): -401.867888
Internal energy at 298.15 K (Hartree): -401.860729
Enthalpy at 298.15 K (Hartree): -401.859785
Free energy at 298.15 K (Hartree): -401.898904
Heat capacity at 298.15 K (cal/mol K): 29.501
Atomization energy at 0 K (kcal/mol): -1750.490948783
Atomization energy at 298.15 K (kcal/mol): -1761.9969538071
Atomization enthalpy at 298.15 K (kcal/mol): -1772.07286582
Atomization free energy at 298.15 K (kcal/mol): -1627.0762437171