Molecule SMILES: C1C2C1C1OC2C2NC12
Rotational constants A, B, C (GHz): 3.32822, 1.84108, 1.76671
Dipole moment mu (Debye): 2.9703
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 854.9365
Zero-point vibrational energy (Hartree): 0.151891
Internal energy at 0 K (Hartree): -401.890917
Internal energy at 298.15 K (Hartree): -401.88504
Enthalpy at 298.15 K (Hartree): -401.884096
Free energy at 298.15 K (Hartree): -401.920718
Heat capacity at 298.15 K (cal/mol K): 26.191
Atomization energy at 0 K (kcal/mol): -1764.9418535441
Atomization energy at 298.15 K (kcal/mol): -1777.252325106
Atomization enthalpy at 298.15 K (kcal/mol): -1787.328237119
Atomization free energy at 298.15 K (kcal/mol): -1640.7647250431