Molecule SMILES: CC12C3CCN=C1OC23
Rotational constants A, B, C (GHz): 2.47175, 1.8635, 1.65224
Dipole moment mu (Debye): 3.785
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 933.5712
Zero-point vibrational energy (Hartree): 0.148256
Internal energy at 0 K (Hartree): -401.87059
Internal energy at 298.15 K (Hartree): -401.863212
Enthalpy at 298.15 K (Hartree): -401.862267
Free energy at 298.15 K (Hartree): -401.901974
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1752.186478101
Atomization energy at 298.15 K (kcal/mol): -1763.555058654
Atomization enthalpy at 298.15 K (kcal/mol): -1773.630343158
Atomization free energy at 298.15 K (kcal/mol): -1629.0026963471