Molecule SMILES: CC(O)C1=C(N)N=NO1
Rotational constants A, B, C (GHz): 2.61042, 1.50917, 0.99231
Dipole moment mu (Debye): 3.7366
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1143.1023
Zero-point vibrational energy (Hartree): 0.123686
Internal energy at 0 K (Hartree): -471.179129
Internal energy at 298.15 K (Hartree): -471.170486
Enthalpy at 298.15 K (Hartree): -471.169542
Free energy at 298.15 K (Hartree): -471.212599
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1511.913282001
Atomization energy at 298.15 K (kcal/mol): -1520.709075654
Atomization enthalpy at 298.15 K (kcal/mol): -1529.598995657
Atomization free energy at 298.15 K (kcal/mol): -1402.537208283