Molecule SMILES: CC1=CC(CC1)C(N)=O
Rotational constants A, B, C (GHz): 3.25327, 1.01304, 0.89444
Dipole moment mu (Debye): 3.3233
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1380.31
Zero-point vibrational energy (Hartree): 0.170833
Internal energy at 0 K (Hartree): -403.209266
Internal energy at 298.15 K (Hartree): -403.199548
Enthalpy at 298.15 K (Hartree): -403.198604
Free energy at 298.15 K (Hartree): -403.244779
Heat capacity at 298.15 K (cal/mol K): 35.063
Atomization energy at 0 K (kcal/mol): -1964.3660962711
Atomization energy at 298.15 K (kcal/mol): -1976.0434112521
Atomization enthalpy at 298.15 K (kcal/mol): -1987.305315275
Atomization free energy at 298.15 K (kcal/mol): -1830.4023374061