Molecule SMILES: O=CNCC1CC2CN12
Rotational constants A, B, C (GHz): 4.79866, 0.83314, 0.768
Dipole moment mu (Debye): 3.6648
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1477.3467
Zero-point vibrational energy (Hartree): 0.160489
Internal energy at 0 K (Hartree): -419.182132
Internal energy at 298.15 K (Hartree): -419.17359
Enthalpy at 298.15 K (Hartree): -419.172646
Free energy at 298.15 K (Hartree): -419.216703
Heat capacity at 298.15 K (cal/mol K): 31.419
Atomization energy at 0 K (kcal/mol): -1798.7350957211
Atomization energy at 298.15 K (kcal/mol): -1810.261181033
Atomization enthalpy at 298.15 K (kcal/mol): -1820.930089051
Atomization free energy at 298.15 K (kcal/mol): -1670.557597345