Molecule SMILES: CC1=C(C)C=CC(=N)O1
Rotational constants A, B, C (GHz): 2.85604, 1.43482, 0.96645
Dipole moment mu (Debye): 3.8274
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1211.8876
Zero-point vibrational energy (Hartree): 0.147314
Internal energy at 0 K (Hartree): -401.998771
Internal energy at 298.15 K (Hartree): -401.9899
Enthalpy at 298.15 K (Hartree): -401.988955
Free energy at 298.15 K (Hartree): -402.032661
Heat capacity at 298.15 K (cal/mol K): 32.662
Atomization energy at 0 K (kcal/mol): -1832.6212092301
Atomization energy at 298.15 K (kcal/mol): -1843.0529188461
Atomization enthalpy at 298.15 K (kcal/mol): -1853.12820335
Atomization free energy at 298.15 K (kcal/mol): -1711.0099650301