Molecule SMILES: C1CC2N=COC3C1C23
Rotational constants A, B, C (GHz): 2.61157, 2.15835, 1.64977
Dipole moment mu (Debye): 1.9999
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 877.435
Zero-point vibrational energy (Hartree): 0.15225
Internal energy at 0 K (Hartree): -401.957675
Internal energy at 298.15 K (Hartree): -401.951329
Enthalpy at 298.15 K (Hartree): -401.950385
Free energy at 298.15 K (Hartree): -401.988224
Heat capacity at 298.15 K (cal/mol K): 26.482
Atomization energy at 0 K (kcal/mol): -1806.833099366
Atomization energy at 298.15 K (kcal/mol): -1818.849269207
Atomization enthalpy at 298.15 K (kcal/mol): -1828.92518122
Atomization free energy at 298.15 K (kcal/mol): -1683.125347597