Molecule SMILES: O=C1CC(CC#N)N1
Rotational constants A, B, C (GHz): 6.00916, 1.11202, 0.99151
Dipole moment mu (Debye): 3.1817
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1102.1941
Zero-point vibrational energy (Hartree): 0.10753
Internal energy at 0 K (Hartree): -378.759702
Internal energy at 298.15 K (Hartree): -378.752171
Enthalpy at 298.15 K (Hartree): -378.751227
Free energy at 298.15 K (Hartree): -378.792333
Heat capacity at 298.15 K (cal/mol K): 26.758
Atomization energy at 0 K (kcal/mol): -1438.1897596271
Atomization energy at 298.15 K (kcal/mol): -1445.906865309
Atomization enthalpy at 298.15 K (kcal/mol): -1453.611420811
Atomization free energy at 298.15 K (kcal/mol): -1344.6639357401