Molecule SMILES: C1CC2=CCN=COC12
Rotational constants A, B, C (GHz): 2.98496, 1.60098, 1.08955
Dipole moment mu (Debye): 2.1371
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1095.1039
Zero-point vibrational energy (Hartree): 0.149418
Internal energy at 0 K (Hartree): -401.936705
Internal energy at 298.15 K (Hartree): -401.929141
Enthalpy at 298.15 K (Hartree): -401.928196
Free energy at 298.15 K (Hartree): -401.969008
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1793.6742356361
Atomization energy at 298.15 K (kcal/mol): -1804.9260995151
Atomization enthalpy at 298.15 K (kcal/mol): -1815.001384019
Atomization free energy at 298.15 K (kcal/mol): -1671.067134653