Molecule SMILES: CC1C(C)C1(C)C(N)=O
Rotational constants A, B, C (GHz): 2.34214, 1.15824, 1.12579
Dipole moment mu (Debye): 3.3207
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1288.0311
Zero-point vibrational energy (Hartree): 0.192346
Internal energy at 0 K (Hartree): -404.386454
Internal energy at 298.15 K (Hartree): -404.37561
Enthalpy at 298.15 K (Hartree): -404.374666
Free energy at 298.15 K (Hartree): -404.421981
Heat capacity at 298.15 K (cal/mol K): 39.759
Atomization energy at 0 K (kcal/mol): -2075.2105410491
Atomization energy at 298.15 K (kcal/mol): -2087.9583863841
Atomization enthalpy at 298.15 K (kcal/mol): -2100.406282417
Atomization free energy at 298.15 K (kcal/mol): -1927.8846055381