Molecule SMILES: CCC(O)C1=CN=NO1
Rotational constants A, B, C (GHz): 4.09428, 0.92988, 0.90776
Dipole moment mu (Debye): 3.0611
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1338.8701
Zero-point vibrational energy (Hartree): 0.134572
Internal energy at 0 K (Hartree): -455.124076
Internal energy at 298.15 K (Hartree): -455.115162
Enthalpy at 298.15 K (Hartree): -455.114217
Free energy at 298.15 K (Hartree): -455.158485
Heat capacity at 298.15 K (cal/mol K): 31.868
Atomization energy at 0 K (kcal/mol): -1625.9712003681
Atomization energy at 298.15 K (kcal/mol): -1635.486119335
Atomization enthalpy at 298.15 K (kcal/mol): -1644.968407834
Atomization free energy at 298.15 K (kcal/mol): -1510.806983634