Molecule SMILES: CCN1C2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.90421, 1.31318, 1.20115
Dipole moment mu (Debye): 3.0813
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1120.0818
Zero-point vibrational energy (Hartree): 0.147739
Internal energy at 0 K (Hartree): -401.942296
Internal energy at 298.15 K (Hartree): -401.934176
Enthalpy at 298.15 K (Hartree): -401.933232
Free energy at 298.15 K (Hartree): -401.975328
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1797.182638455
Atomization energy at 298.15 K (kcal/mol): -1808.08560733
Atomization enthalpy at 298.15 K (kcal/mol): -1818.161519343
Atomization free energy at 298.15 K (kcal/mol): -1675.032991533