Molecule SMILES: O=C1CCNC1C#N
Rotational constants A, B, C (GHz): 2.85253, 2.06604, 1.44313
Dipole moment mu (Debye): 5.3084
Isotropic polarizability alpha (Bohr^3): 61.41
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 860.16
Zero-point vibrational energy (Hartree): 0.108418
Internal energy at 0 K (Hartree): -378.744363
Internal energy at 298.15 K (Hartree): -378.737194
Enthalpy at 298.15 K (Hartree): -378.73625
Free energy at 298.15 K (Hartree): -378.776416
Heat capacity at 298.15 K (cal/mol K): 25.874
Atomization energy at 0 K (kcal/mol): -1428.564399076
Atomization energy at 298.15 K (kcal/mol): -1436.508663016
Atomization enthalpy at 298.15 K (kcal/mol): -1444.213218518
Atomization free energy at 298.15 K (kcal/mol): -1334.675874987