Molecule SMILES: CC(O)C1=CC(O)=NN1
Rotational constants A, B, C (GHz): 4.0384, 1.00976, 0.8309
Dipole moment mu (Debye): 1.8107
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1338.3559
Zero-point vibrational energy (Hartree): 0.136668
Internal energy at 0 K (Hartree): -455.168945
Internal energy at 298.15 K (Hartree): -455.16023
Enthalpy at 298.15 K (Hartree): -455.159285
Free energy at 298.15 K (Hartree): -455.202516
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1654.1269016891
Atomization energy at 298.15 K (kcal/mol): -1663.7666949471
Atomization enthalpy at 298.15 K (kcal/mol): -1673.2489834461
Atomization free energy at 298.15 K (kcal/mol): -1538.436832413