Molecule SMILES: CNC(=O)N1CCC1=N
Rotational constants A, B, C (GHz): 3.00191, 1.25441, 0.89984
Dipole moment mu (Debye): 3.2407
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1282.7303
Zero-point vibrational energy (Hartree): 0.148527
Internal energy at 0 K (Hartree): -435.311697
Internal energy at 298.15 K (Hartree): -435.30244
Enthalpy at 298.15 K (Hartree): -435.301496
Free energy at 298.15 K (Hartree): -435.346588
Heat capacity at 298.15 K (cal/mol K): 32.546
Atomization energy at 0 K (kcal/mol): -1731.434127962
Atomization energy at 298.15 K (kcal/mol): -1741.622364086
Atomization enthalpy at 298.15 K (kcal/mol): -1751.698276099
Atomization free energy at 298.15 K (kcal/mol): -1609.834806433