Molecule SMILES: CN(C=O)C1=NCCO1
Rotational constants A, B, C (GHz): 3.9078, 1.1089, 0.87803
Dipole moment mu (Debye): 3.4649
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1280.4089
Zero-point vibrational energy (Hartree): 0.136863
Internal energy at 0 K (Hartree): -455.190783
Internal energy at 298.15 K (Hartree): -455.181917
Enthalpy at 298.15 K (Hartree): -455.180973
Free energy at 298.15 K (Hartree): -455.22567
Heat capacity at 298.15 K (cal/mol K): 30.358
Atomization energy at 0 K (kcal/mol): -1667.830443231
Atomization energy at 298.15 K (kcal/mol): -1677.37548263
Atomization enthalpy at 298.15 K (kcal/mol): -1686.858398638
Atomization free energy at 298.15 K (kcal/mol): -1552.966175799