Molecule SMILES: CCC1NC1CC(N)=O
Rotational constants A, B, C (GHz): 3.99409, 0.74867, 0.72385
Dipole moment mu (Debye): 4.1366
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1651.6038
Zero-point vibrational energy (Hartree): 0.182632
Internal energy at 0 K (Hartree): -420.426196
Internal energy at 298.15 K (Hartree): -420.416167
Enthalpy at 298.15 K (Hartree): -420.415223
Free energy at 298.15 K (Hartree): -420.462331
Heat capacity at 298.15 K (cal/mol K): 36.539
Atomization energy at 0 K (kcal/mol): -1951.5448323831
Atomization energy at 298.15 K (kcal/mol): -1963.9149173
Atomization enthalpy at 298.15 K (kcal/mol): -1975.769817328
Atomization free energy at 298.15 K (kcal/mol): -1810.9777963111