Molecule SMILES: O=C1CCC2CNC2=C1
Rotational constants A, B, C (GHz): 3.51913, 1.33572, 1.01508
Dipole moment mu (Debye): 5.3018
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1145.164
Zero-point vibrational energy (Hartree): 0.150582
Internal energy at 0 K (Hartree): -401.972832
Internal energy at 298.15 K (Hartree): -401.965485
Enthalpy at 298.15 K (Hartree): -401.964541
Free energy at 298.15 K (Hartree): -402.004582
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1816.344253279
Atomization energy at 298.15 K (kcal/mol): -1827.7322866111
Atomization enthalpy at 298.15 K (kcal/mol): -1837.808198624
Atomization free energy at 298.15 K (kcal/mol): -1693.3901398191