Molecule SMILES: O=C1NC23CC12C=CC3
Rotational constants A, B, C (GHz): 3.26138, 1.61663, 1.45412
Dipole moment mu (Debye): 3.8034
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 932.2719
Zero-point vibrational energy (Hartree): 0.1264
Internal energy at 0 K (Hartree): -400.737195
Internal energy at 298.15 K (Hartree): -400.730492
Enthalpy at 298.15 K (Hartree): -400.729548
Free energy at 298.15 K (Hartree): -400.768008
Heat capacity at 298.15 K (cal/mol K): 27.374
Atomization energy at 0 K (kcal/mol): -1668.82253496
Atomization energy at 298.15 K (kcal/mol): -1678.8375786
Atomization enthalpy at 298.15 K (kcal/mol): -1687.727498603
Atomization free energy at 298.15 K (kcal/mol): -1558.651407339