Molecule SMILES: O=C1C2C=CC1C1NC21
Rotational constants A, B, C (GHz): 2.51989, 2.1607, 1.75057
Dipole moment mu (Debye): 4.1833
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 842.6351
Zero-point vibrational energy (Hartree): 0.127047
Internal energy at 0 K (Hartree): -400.732465
Internal energy at 298.15 K (Hartree): -400.726227
Enthalpy at 298.15 K (Hartree): -400.725283
Free energy at 298.15 K (Hartree): -400.762695
Heat capacity at 298.15 K (cal/mol K): 26.353
Atomization energy at 0 K (kcal/mol): -1665.8544173901
Atomization energy at 298.15 K (kcal/mol): -1676.161252715
Atomization enthalpy at 298.15 K (kcal/mol): -1685.051172718
Atomization free energy at 298.15 K (kcal/mol): -1555.3174520221