Molecule SMILES: CC1(CO1)C1=CC=NO1
Rotational constants A, B, C (GHz): 3.73358, 1.26776, 1.05179
Dipole moment mu (Debye): 1.9087
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1124.5985
Zero-point vibrational energy (Hartree): 0.123794
Internal energy at 0 K (Hartree): -437.861995
Internal energy at 298.15 K (Hartree): -437.854137
Enthalpy at 298.15 K (Hartree): -437.853192
Free energy at 298.15 K (Hartree): -437.894952
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1610.4598053971
Atomization energy at 298.15 K (kcal/mol): -1619.749448633
Atomization enthalpy at 298.15 K (kcal/mol): -1628.638741127
Atomization free energy at 298.15 K (kcal/mol): -1501.3780334