Molecule SMILES: CC1=CCC=CC(=O)N1
Rotational constants A, B, C (GHz): 2.19517, 1.69089, 1.02321
Dipole moment mu (Debye): 3.5629
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1168.0164
Zero-point vibrational energy (Hartree): 0.149034
Internal energy at 0 K (Hartree): -402.000191
Internal energy at 298.15 K (Hartree): -401.99186
Enthalpy at 298.15 K (Hartree): -401.990916
Free energy at 298.15 K (Hartree): -402.033143
Heat capacity at 298.15 K (cal/mol K): 31.691
Atomization energy at 0 K (kcal/mol): -1833.5122720101
Atomization energy at 298.15 K (kcal/mol): -1844.2828364861
Atomization enthalpy at 298.15 K (kcal/mol): -1854.358748499
Atomization free energy at 298.15 K (kcal/mol): -1711.3124243681