Molecule SMILES: C1CN=COCC1=NO
Rotational constants A, B, C (GHz): 2.93489, 1.30677, 0.99417
Dipole moment mu (Debye): 1.788
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1169.8973
Zero-point vibrational energy (Hartree): 0.13689
Internal energy at 0 K (Hartree): -455.100148
Internal energy at 298.15 K (Hartree): -455.091849
Enthalpy at 298.15 K (Hartree): -455.090905
Free energy at 298.15 K (Hartree): -455.133776
Heat capacity at 298.15 K (cal/mol K): 30.637
Atomization energy at 0 K (kcal/mol): -1610.956165016
Atomization energy at 298.15 K (kcal/mol): -1620.857002018
Atomization enthalpy at 298.15 K (kcal/mol): -1630.339918026
Atomization free energy at 298.15 K (kcal/mol): -1495.3018637531