Molecule SMILES: CC(O)C1=C(C)N=NO1
Rotational constants A, B, C (GHz): 2.52773, 1.49313, 0.9752
Dipole moment mu (Debye): 3.2626
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1181.3238
Zero-point vibrational energy (Hartree): 0.134002
Internal energy at 0 K (Hartree): -455.131613
Internal energy at 298.15 K (Hartree): -455.122513
Enthalpy at 298.15 K (Hartree): -455.121569
Free energy at 298.15 K (Hartree): -455.166231
Heat capacity at 298.15 K (cal/mol K): 32.774
Atomization energy at 0 K (kcal/mol): -1630.7007357011
Atomization energy at 298.15 K (kcal/mol): -1640.098937994
Atomization enthalpy at 298.15 K (kcal/mol): -1649.581854002
Atomization free energy at 298.15 K (kcal/mol): -1515.667668348