Molecule SMILES: CC(CO)C1=CN=NO1
Rotational constants A, B, C (GHz): 3.96709, 0.92808, 0.90644
Dipole moment mu (Debye): 3.5358
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1320.2301
Zero-point vibrational energy (Hartree): 0.134729
Internal energy at 0 K (Hartree): -455.122132
Internal energy at 298.15 K (Hartree): -455.113145
Enthalpy at 298.15 K (Hartree): -455.112201
Free energy at 298.15 K (Hartree): -455.156653
Heat capacity at 298.15 K (cal/mol K): 31.83
Atomization energy at 0 K (kcal/mol): -1624.7513228721
Atomization energy at 298.15 K (kcal/mol): -1634.220433682
Atomization enthalpy at 298.15 K (kcal/mol): -1643.7033496901
Atomization free energy at 298.15 K (kcal/mol): -1509.6573871461