Molecule SMILES: O=CCNC1CNC1=O
Rotational constants A, B, C (GHz): 3.79681, 0.82723, 0.72281
Dipole moment mu (Debye): 5.3281
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1508.0768
Zero-point vibrational energy (Hartree): 0.135166
Internal energy at 0 K (Hartree): -455.151165
Internal energy at 298.15 K (Hartree): -455.142038
Enthalpy at 298.15 K (Hartree): -455.141094
Free energy at 298.15 K (Hartree): -455.186454
Heat capacity at 298.15 K (cal/mol K): 31.675
Atomization energy at 0 K (kcal/mol): -1642.969791669
Atomization energy at 298.15 K (kcal/mol): -1652.3510512191
Atomization enthalpy at 298.15 K (kcal/mol): -1661.833967227
Atomization free energy at 298.15 K (kcal/mol): -1528.3577828551