Molecule SMILES: CC1CC(N)=CC1=NO
Rotational constants A, B, C (GHz): 2.25856, 1.34383, 0.88681
Dipole moment mu (Debye): 3.4839
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1310.3696
Zero-point vibrational energy (Hartree): 0.159419
Internal energy at 0 K (Hartree): -419.19868
Internal energy at 298.15 K (Hartree): -419.189381
Enthalpy at 298.15 K (Hartree): -419.188437
Free energy at 298.15 K (Hartree): -419.232917
Heat capacity at 298.15 K (cal/mol K): 35.297
Atomization energy at 0 K (kcal/mol): -1809.1191146531
Atomization energy at 298.15 K (kcal/mol): -1820.1701756521
Atomization enthalpy at 298.15 K (kcal/mol): -1830.8390836701
Atomization free energy at 298.15 K (kcal/mol): -1680.732028271