Molecule SMILES: CC(=O)C1C2CC3C2N13
Rotational constants A, B, C (GHz): 3.49965, 1.3704, 1.30677
Dipole moment mu (Debye): 3.5593
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1045.1224
Zero-point vibrational energy (Hartree): 0.147301
Internal energy at 0 K (Hartree): -401.893824
Internal energy at 298.15 K (Hartree): -401.885939
Enthalpy at 298.15 K (Hartree): -401.884995
Free energy at 298.15 K (Hartree): -401.926922
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1766.7660222071
Atomization energy at 298.15 K (kcal/mol): -1777.816455697
Atomization enthalpy at 298.15 K (kcal/mol): -1787.89236771
Atomization free energy at 298.15 K (kcal/mol): -1644.657790879