Molecule SMILES: O=CCC1=CC2NC2C1
Rotational constants A, B, C (GHz): 4.76231, 0.90458, 0.83129
Dipole moment mu (Debye): 2.9128
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1373.348
Zero-point vibrational energy (Hartree): 0.147805
Internal energy at 0 K (Hartree): -401.938809
Internal energy at 298.15 K (Hartree): -401.930604
Enthalpy at 298.15 K (Hartree): -401.92966
Free energy at 298.15 K (Hartree): -401.973096
Heat capacity at 298.15 K (cal/mol K): 30.356
Atomization energy at 0 K (kcal/mol): -1794.9945145721
Atomization energy at 298.15 K (kcal/mol): -1805.844145182
Atomization enthalpy at 298.15 K (kcal/mol): -1815.920057195
Atomization free energy at 298.15 K (kcal/mol): -1673.632391445