Molecule SMILES: O=CCC1C2C3CN2C13
Rotational constants A, B, C (GHz): 5.02165, 0.93657, 0.90431
Dipole moment mu (Debye): 2.0351
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1307.0205
Zero-point vibrational energy (Hartree): 0.147161
Internal energy at 0 K (Hartree): -401.850514
Internal energy at 298.15 K (Hartree): -401.842803
Enthalpy at 298.15 K (Hartree): -401.841858
Free energy at 298.15 K (Hartree): -401.883927
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1739.588607417
Atomization energy at 298.15 K (kcal/mol): -1750.748227473
Atomization enthalpy at 298.15 K (kcal/mol): -1760.823511977
Atomization free energy at 298.15 K (kcal/mol): -1617.6780414241