Molecule SMILES: CC(=O)NC1=NCCO1
Rotational constants A, B, C (GHz): 4.55513, 0.95832, 0.80369
Dipole moment mu (Debye): 4.2266
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1405.4752
Zero-point vibrational energy (Hartree): 0.136008
Internal energy at 0 K (Hartree): -455.196251
Internal energy at 298.15 K (Hartree): -455.187101
Enthalpy at 298.15 K (Hartree): -455.186156
Free energy at 298.15 K (Hartree): -455.232161
Heat capacity at 298.15 K (cal/mol K): 31.139
Atomization energy at 0 K (kcal/mol): -1671.261662443
Atomization energy at 298.15 K (kcal/mol): -1680.628489286
Atomization enthalpy at 298.15 K (kcal/mol): -1690.110777785
Atomization free energy at 298.15 K (kcal/mol): -1557.0393367181