Molecule SMILES: CC(CO)C1=NC=NO1
Rotational constants A, B, C (GHz): 3.95094, 0.95451, 0.93341
Dipole moment mu (Debye): 1.7625
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1298.4096
Zero-point vibrational energy (Hartree): 0.135802
Internal energy at 0 K (Hartree): -455.14519
Internal energy at 298.15 K (Hartree): -455.13631
Enthalpy at 298.15 K (Hartree): -455.135366
Free energy at 298.15 K (Hartree): -455.179994
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1639.2204253941
Atomization energy at 298.15 K (kcal/mol): -1648.7566796671
Atomization enthalpy at 298.15 K (kcal/mol): -1658.239595675
Atomization free energy at 298.15 K (kcal/mol): -1524.304074715