Molecule SMILES: O=CC1C=CC2NC12
Rotational constants A, B, C (GHz): 4.44653, 1.68003, 1.3829
Dipole moment mu (Debye): 3.697
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 876.5204
Zero-point vibrational energy (Hartree): 0.11989
Internal energy at 0 K (Hartree): -362.645439
Internal energy at 298.15 K (Hartree): -362.638754
Enthalpy at 298.15 K (Hartree): -362.63781
Free energy at 298.15 K (Hartree): -362.67672
Heat capacity at 298.15 K (cal/mol K): 25.231
Atomization energy at 0 K (kcal/mol): -1515.0928701041
Atomization energy at 298.15 K (kcal/mol): -1524.2300286531
Atomization enthalpy at 298.15 K (kcal/mol): -1532.52758016
Atomization free energy at 298.15 K (kcal/mol): -1414.3425351