Molecule SMILES: CC(=N)N1CCNC1=O
Rotational constants A, B, C (GHz): 2.69541, 1.53134, 1.00164
Dipole moment mu (Debye): 4.7501
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1160.1753
Zero-point vibrational energy (Hartree): 0.149992
Internal energy at 0 K (Hartree): -435.32832
Internal energy at 298.15 K (Hartree): -435.319788
Enthalpy at 298.15 K (Hartree): -435.318844
Free energy at 298.15 K (Hartree): -435.361814
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1741.865210069
Atomization energy at 298.15 K (kcal/mol): -1752.508390218
Atomization enthalpy at 298.15 K (kcal/mol): -1762.584302231
Atomization free energy at 298.15 K (kcal/mol): -1619.389258467