Molecule SMILES: CC1NC1C(N)=O
Rotational constants A, B, C (GHz): 4.64985, 1.98639, 1.74053
Dipole moment mu (Debye): 4.6502
Isotropic polarizability alpha (Bohr^3): 58.57
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 768.579
Zero-point vibrational energy (Hartree): 0.124823
Internal energy at 0 K (Hartree): -341.843824
Internal energy at 298.15 K (Hartree): -341.835988
Enthalpy at 298.15 K (Hartree): -341.835044
Free energy at 298.15 K (Hartree): -341.876168
Heat capacity at 298.15 K (cal/mol K): 27.554
Atomization energy at 0 K (kcal/mol): -1394.482502759
Atomization energy at 298.15 K (kcal/mol): -1402.896143431
Atomization enthalpy at 298.15 K (kcal/mol): -1411.194322447
Atomization free energy at 298.15 K (kcal/mol): -1296.532740422