Molecule SMILES: C1C2OC3C4NC4C1C23
Rotational constants A, B, C (GHz): 2.90308, 2.12435, 1.75664
Dipole moment mu (Debye): 2.8049
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 844.3422
Zero-point vibrational energy (Hartree): 0.151338
Internal energy at 0 K (Hartree): -401.887028
Internal energy at 298.15 K (Hartree): -401.881064
Enthalpy at 298.15 K (Hartree): -401.880119
Free energy at 298.15 K (Hartree): -401.916995
Heat capacity at 298.15 K (cal/mol K): 26.045
Atomization energy at 0 K (kcal/mol): -1762.501471043
Atomization energy at 298.15 K (kcal/mol): -1774.757349322
Atomization enthalpy at 298.15 K (kcal/mol): -1784.832633826
Atomization free energy at 298.15 K (kcal/mol): -1638.428509036