Molecule SMILES: CCC1N=C(N)NC1=O
Rotational constants A, B, C (GHz): 2.2915, 1.39906, 0.9138
Dipole moment mu (Debye): 3.7837
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1274.8001
Zero-point vibrational energy (Hartree): 0.148767
Internal energy at 0 K (Hartree): -435.334295
Internal energy at 298.15 K (Hartree): -435.325367
Enthalpy at 298.15 K (Hartree): -435.324423
Free energy at 298.15 K (Hartree): -435.368036
Heat capacity at 298.15 K (cal/mol K): 33.288
Atomization energy at 0 K (kcal/mol): -1745.614576344
Atomization energy at 298.15 K (kcal/mol): -1756.0092629291
Atomization enthalpy at 298.15 K (kcal/mol): -1766.085174942
Atomization free energy at 298.15 K (kcal/mol): -1623.2936194651