Molecule SMILES: CN1C(=N)CNCC1=O
Rotational constants A, B, C (GHz): 2.12834, 1.93466, 1.05599
Dipole moment mu (Debye): 2.5765
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1111.0873
Zero-point vibrational energy (Hartree): 0.150501
Internal energy at 0 K (Hartree): -435.308969
Internal energy at 298.15 K (Hartree): -435.300594
Enthalpy at 298.15 K (Hartree): -435.29965
Free energy at 298.15 K (Hartree): -435.342245
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -1729.72228341
Atomization energy at 298.15 K (kcal/mol): -1740.463982472
Atomization enthalpy at 298.15 K (kcal/mol): -1750.539894485
Atomization free energy at 298.15 K (kcal/mol): -1607.109534846