Molecule SMILES: Cc1c(=O)ccn(n1)C
Rotational constants A, B, C (GHz): 3.03578, 1.43348, 0.98559
Dipole moment mu (Debye): 5.2637
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1175.8314
Zero-point vibrational energy (Hartree): 0.136278
Internal energy at 0 K (Hartree): -418.046688
Internal energy at 298.15 K (Hartree): -418.038026
Enthalpy at 298.15 K (Hartree): -418.037081
Free energy at 298.15 K (Hartree): -418.081036
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1714.0853866391
Atomization energy at 298.15 K (kcal/mol): -1723.759065383
Atomization enthalpy at 298.15 K (kcal/mol): -1733.241353882
Atomization free energy at 298.15 K (kcal/mol): -1599.138915528