Molecule SMILES: CNC(=O)C1=NCCO1
Rotational constants A, B, C (GHz): 4.16897, 1.0304, 0.83925
Dipole moment mu (Debye): 3.2386
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1358.1364
Zero-point vibrational energy (Hartree): 0.136881
Internal energy at 0 K (Hartree): -455.190893
Internal energy at 298.15 K (Hartree): -455.18185
Enthalpy at 298.15 K (Hartree): -455.180905
Free energy at 298.15 K (Hartree): -455.226043
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1667.899469221
Atomization energy at 298.15 K (kcal/mol): -1677.333439527
Atomization enthalpy at 298.15 K (kcal/mol): -1686.815728026
Atomization free energy at 298.15 K (kcal/mol): -1553.200236656