Molecule SMILES: c1(nnon1)C(=O)N
Rotational constants A, B, C (GHz): 5.38989, 1.65731, 1.26755
Dipole moment mu (Debye): 3.882
Isotropic polarizability alpha (Bohr^3): 49.65
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0934
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 839.7608
Zero-point vibrational energy (Hartree): 0.059976
Internal energy at 0 K (Hartree): -446.74653
Internal energy at 298.15 K (Hartree): -446.739811
Enthalpy at 298.15 K (Hartree): -446.738866
Free energy at 298.15 K (Hartree): -446.778053
Heat capacity at 298.15 K (cal/mol K): 23.253
Atomization energy at 0 K (kcal/mol): -996.382635542
Atomization energy at 298.15 K (kcal/mol): -1001.053185029
Atomization enthalpy at 298.15 K (kcal/mol): -1006.385129002
Atomization free energy at 298.15 K (kcal/mol): -928.031217717