Molecule SMILES: CC(C=O)C1=NOC=N1
Rotational constants A, B, C (GHz): 3.46903, 1.13612, 0.91598
Dipole moment mu (Debye): 1.9894
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1216.5525
Zero-point vibrational energy (Hartree): 0.111648
Internal energy at 0 K (Hartree): -453.954173
Internal energy at 298.15 K (Hartree): -453.945813
Enthalpy at 298.15 K (Hartree): -453.944869
Free energy at 298.15 K (Hartree): -453.989376
Heat capacity at 298.15 K (cal/mol K): 28.673
Atomization energy at 0 K (kcal/mol): -1519.6981586551
Atomization energy at 298.15 K (kcal/mol): -1527.78361212
Atomization enthalpy at 298.15 K (kcal/mol): -1536.080536118
Atomization free energy at 298.15 K (kcal/mol): -1418.4031458391