Molecule SMILES: CC1NC1C(=O)NC=N
Rotational constants A, B, C (GHz): 4.19248, 0.80731, 0.7716
Dipole moment mu (Debye): 2.8563
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1526.1462
Zero-point vibrational energy (Hartree): 0.147888
Internal energy at 0 K (Hartree): -435.277795
Internal energy at 298.15 K (Hartree): -435.268519
Enthalpy at 298.15 K (Hartree): -435.267575
Free energy at 298.15 K (Hartree): -435.312641
Heat capacity at 298.15 K (cal/mol K): 33.331
Atomization energy at 0 K (kcal/mol): -1710.1603178441
Atomization energy at 298.15 K (kcal/mol): -1720.3366312971
Atomization enthalpy at 298.15 K (kcal/mol): -1730.41254331
Atomization free energy at 298.15 K (kcal/mol): -1588.53275841