Molecule SMILES: O=C1CC23NC12CC=C3
Rotational constants A, B, C (GHz): 3.06865, 1.69675, 1.44893
Dipole moment mu (Debye): 3.7604
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 927.5273
Zero-point vibrational energy (Hartree): 0.125641
Internal energy at 0 K (Hartree): -400.713955
Internal energy at 298.15 K (Hartree): -400.707129
Enthalpy at 298.15 K (Hartree): -400.706185
Free energy at 298.15 K (Hartree): -400.745105
Heat capacity at 298.15 K (cal/mol K): 27.551
Atomization energy at 0 K (kcal/mol): -1654.2392258
Atomization energy at 298.15 K (kcal/mol): -1664.177085833
Atomization enthalpy at 298.15 K (kcal/mol): -1673.067005836
Atomization free energy at 298.15 K (kcal/mol): -1544.279568712