Molecule SMILES: OC12C3C1C1C3C3C2N13
Rotational constants A, B, C (GHz): 3.41538, 2.05238, 1.76669
Dipole moment mu (Debye): 2.6176
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 801.5231
Zero-point vibrational energy (Hartree): 0.126421
Internal energy at 0 K (Hartree): -400.661331
Internal energy at 298.15 K (Hartree): -400.65552
Enthalpy at 298.15 K (Hartree): -400.654576
Free energy at 298.15 K (Hartree): -400.691035
Heat capacity at 298.15 K (cal/mol K): 25.521
Atomization energy at 0 K (kcal/mol): -1621.2171921841
Atomization energy at 298.15 K (kcal/mol): -1631.7919738521
Atomization enthalpy at 298.15 K (kcal/mol): -1640.681893855
Atomization free energy at 298.15 K (kcal/mol): -1510.350157082