Molecule SMILES: O=CNCC12CN(C1)C2
Rotational constants A, B, C (GHz): 3.61176, 1.05036, 0.98558
Dipole moment mu (Debye): 3.8598
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1254.9009
Zero-point vibrational energy (Hartree): 0.160654
Internal energy at 0 K (Hartree): -419.14891
Internal energy at 298.15 K (Hartree): -419.140534
Enthalpy at 298.15 K (Hartree): -419.13959
Free energy at 298.15 K (Hartree): -419.183309
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -1777.887991723
Atomization energy at 298.15 K (kcal/mol): -1789.518243529
Atomization enthalpy at 298.15 K (kcal/mol): -1800.187151547
Atomization free energy at 298.15 K (kcal/mol): -1649.6025617991