Molecule SMILES: CC(C)N=C(C#N)NC
Rotational constants A, B, C (GHz): 1.8974, 1.17642, 0.86681
Dipole moment mu (Debye): 2.8984
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1451.6579
Zero-point vibrational energy (Hartree): 0.168655
Internal energy at 0 K (Hartree): -399.351704
Internal energy at 298.15 K (Hartree): -399.340713
Enthalpy at 298.15 K (Hartree): -399.339769
Free energy at 298.15 K (Hartree): -399.388412
Heat capacity at 298.15 K (cal/mol K): 38.267
Atomization energy at 0 K (kcal/mol): -1892.872113374
Atomization energy at 298.15 K (kcal/mol): -1903.749981889
Atomization enthalpy at 298.15 K (kcal/mol): -1915.011885912
Atomization free energy at 298.15 K (kcal/mol): -1759.298037598