Molecule SMILES: CC1=CC=CCC(=O)N1
Rotational constants A, B, C (GHz): 2.27737, 1.67247, 1.03764
Dipole moment mu (Debye): 3.1834
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1154.5715
Zero-point vibrational energy (Hartree): 0.149273
Internal energy at 0 K (Hartree): -402.011195
Internal energy at 298.15 K (Hartree): -402.003034
Enthalpy at 298.15 K (Hartree): -402.00209
Free energy at 298.15 K (Hartree): -402.043782
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1840.4173810461
Atomization energy at 298.15 K (kcal/mol): -1851.2946220521
Atomization enthalpy at 298.15 K (kcal/mol): -1861.370534065
Atomization free energy at 298.15 K (kcal/mol): -1717.9884926191