Molecule SMILES: CC(N)C1=NC(O)=CO1
Rotational constants A, B, C (GHz): 4.05328, 0.97421, 0.93177
Dipole moment mu (Debye): 0.2978
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1303.9963
Zero-point vibrational energy (Hartree): 0.136559
Internal energy at 0 K (Hartree): -455.174612
Internal energy at 298.15 K (Hartree): -455.165787
Enthalpy at 298.15 K (Hartree): -455.164843
Free energy at 298.15 K (Hartree): -455.208722
Heat capacity at 298.15 K (cal/mol K): 32.571
Atomization energy at 0 K (kcal/mol): -1657.682995192
Atomization energy at 298.15 K (kcal/mol): -1667.2537624601
Atomization enthalpy at 298.15 K (kcal/mol): -1676.736678468
Atomization free energy at 298.15 K (kcal/mol): -1542.331153267