Molecule SMILES: CC(C)c1ccno1
Rotational constants A, B, C (GHz): 4.38656, 1.40348, 1.38481
Dipole moment mu (Debye): 3.0222
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 984.851
Zero-point vibrational energy (Hartree): 0.142326
Internal energy at 0 K (Hartree): -363.871271
Internal energy at 298.15 K (Hartree): -363.863428
Enthalpy at 298.15 K (Hartree): -363.862483
Free energy at 298.15 K (Hartree): -363.903891
Heat capacity at 298.15 K (cal/mol K): 28.607
Atomization energy at 0 K (kcal/mol): -1656.461862678
Atomization energy at 298.15 K (kcal/mol): -1666.6494712931
Atomization enthalpy at 298.15 K (kcal/mol): -1676.132387301
Atomization free energy at 298.15 K (kcal/mol): -1543.1808004531