Molecule SMILES: COC(C)C1=CN=NO1
Rotational constants A, B, C (GHz): 3.82796, 0.9899, 0.94517
Dipole moment mu (Debye): 4.8595
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1299.0191
Zero-point vibrational energy (Hartree): 0.13402
Internal energy at 0 K (Hartree): -455.110779
Internal energy at 298.15 K (Hartree): -455.101756
Enthalpy at 298.15 K (Hartree): -455.100812
Free energy at 298.15 K (Hartree): -455.145685
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1617.627213195
Atomization energy at 298.15 K (kcal/mol): -1627.0737336811
Atomization enthalpy at 298.15 K (kcal/mol): -1636.5566496891
Atomization free energy at 298.15 K (kcal/mol): -1502.7748684341