Molecule SMILES: O=CNCC1CN1
Rotational constants A, B, C (GHz): 9.33958, 1.21896, 1.13668
Dipole moment mu (Debye): 2.6756
Isotropic polarizability alpha (Bohr^3): 59.32
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1000.962
Zero-point vibrational energy (Hartree): 0.126098
Internal energy at 0 K (Hartree): -341.828533
Internal energy at 298.15 K (Hartree): -341.821205
Enthalpy at 298.15 K (Hartree): -341.820261
Free energy at 298.15 K (Hartree): -341.861001
Heat capacity at 298.15 K (cal/mol K): 25.336
Atomization energy at 0 K (kcal/mol): -1384.88726264
Atomization energy at 298.15 K (kcal/mol): -1393.6196778841
Atomization enthalpy at 298.15 K (kcal/mol): -1401.9178569
Atomization free energy at 298.15 K (kcal/mol): -1287.015311419