Molecule SMILES: CCNc1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 4.45846, 0.88236, 0.75655
Dipole moment mu (Debye): 5.2192
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1482.5195
Zero-point vibrational energy (Hartree): 0.136108
Internal energy at 0 K (Hartree): -455.193684
Internal energy at 298.15 K (Hartree): -455.184666
Enthalpy at 298.15 K (Hartree): -455.183722
Free energy at 298.15 K (Hartree): -455.228353
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -1669.6508468401
Atomization energy at 298.15 K (kcal/mol): -1679.100504871
Atomization enthalpy at 298.15 K (kcal/mol): -1688.583420879
Atomization free energy at 298.15 K (kcal/mol): -1554.649782446