Molecule SMILES: CC(C)NC(=O)NC=N
Rotational constants A, B, C (GHz): 2.413, 1.08132, 0.84106
Dipole moment mu (Debye): 3.0682
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1437.8718
Zero-point vibrational energy (Hartree): 0.17073
Internal energy at 0 K (Hartree): -436.527747
Internal energy at 298.15 K (Hartree): -436.517571
Enthalpy at 298.15 K (Hartree): -436.516627
Free energy at 298.15 K (Hartree): -436.563789
Heat capacity at 298.15 K (cal/mol K): 36.577
Atomization energy at 0 K (kcal/mol): -1866.664827498
Atomization energy at 298.15 K (kcal/mol): -1878.053488339
Atomization enthalpy at 298.15 K (kcal/mol): -1889.3153923621
Atomization free energy at 298.15 K (kcal/mol): -1732.416807056