Molecule SMILES: O=C1C2C3C=CC1N23
Rotational constants A, B, C (GHz): 4.16967, 2.40228, 1.97833
Dipole moment mu (Debye): 2.7532
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 681.6177
Zero-point vibrational energy (Hartree): 0.097221
Internal energy at 0 K (Hartree): -361.43227
Internal energy at 298.15 K (Hartree): -361.426796
Enthalpy at 298.15 K (Hartree): -361.425852
Free energy at 298.15 K (Hartree): -361.461663
Heat capacity at 298.15 K (cal/mol K): 22.019
Atomization energy at 0 K (kcal/mol): -1381.6700239971
Atomization energy at 298.15 K (kcal/mol): -1389.7899904571
Atomization enthalpy at 298.15 K (kcal/mol): -1396.901549954
Atomization free energy at 298.15 K (kcal/mol): -1293.105913773