Molecule SMILES: CC(O)CC1=NOC=N1
Rotational constants A, B, C (GHz): 4.37135, 0.92038, 0.87938
Dipole moment mu (Debye): 1.2533
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1354.1003
Zero-point vibrational energy (Hartree): 0.135494
Internal energy at 0 K (Hartree): -455.146959
Internal energy at 298.15 K (Hartree): -455.138197
Enthalpy at 298.15 K (Hartree): -455.137253
Free energy at 298.15 K (Hartree): -455.182044
Heat capacity at 298.15 K (cal/mol K): 31.129
Atomization energy at 0 K (kcal/mol): -1640.330488815
Atomization energy at 298.15 K (kcal/mol): -1649.94078915
Atomization enthalpy at 298.15 K (kcal/mol): -1659.423705158
Atomization free energy at 298.15 K (kcal/mol): -1525.5904681651