Molecule SMILES: C1C2NC3=C(OC=C3)C12
Rotational constants A, B, C (GHz): 3.97807, 1.60052, 1.24768
Dipole moment mu (Debye): 1.353
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 970.9185
Zero-point vibrational energy (Hartree): 0.127747
Internal energy at 0 K (Hartree): -400.741475
Internal energy at 298.15 K (Hartree): -400.735105
Enthalpy at 298.15 K (Hartree): -400.734161
Free energy at 298.15 K (Hartree): -400.772013
Heat capacity at 298.15 K (cal/mol K): 26.47
Atomization energy at 0 K (kcal/mol): -1671.50827348
Atomization energy at 298.15 K (kcal/mol): -1681.732277617
Atomization enthalpy at 298.15 K (kcal/mol): -1690.62219762
Atomization free energy at 298.15 K (kcal/mol): -1561.164580884