Molecule SMILES: C1NC2C3CC=CC12O3
Rotational constants A, B, C (GHz): 3.0877, 1.76772, 1.5764
Dipole moment mu (Debye): 1.2879
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 918.6937
Zero-point vibrational energy (Hartree): 0.149492
Internal energy at 0 K (Hartree): -401.811419
Internal energy at 298.15 K (Hartree): -401.804774
Enthalpy at 298.15 K (Hartree): -401.803829
Free energy at 298.15 K (Hartree): -401.841946
Heat capacity at 298.15 K (cal/mol K): 28.29
Atomization energy at 0 K (kcal/mol): -1715.056143062
Atomization energy at 298.15 K (kcal/mol): -1726.8846877121
Atomization enthalpy at 298.15 K (kcal/mol): -1736.959972216
Atomization free energy at 298.15 K (kcal/mol): -1591.334586095