Molecule SMILES: C1C2OC3C2C2NC2C13
Rotational constants A, B, C (GHz): 3.55436, 1.80961, 1.70092
Dipole moment mu (Debye): 2.6168
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 856.4512
Zero-point vibrational energy (Hartree): 0.152227
Internal energy at 0 K (Hartree): -401.890273
Internal energy at 298.15 K (Hartree): -401.884559
Enthalpy at 298.15 K (Hartree): -401.883615
Free energy at 298.15 K (Hartree): -401.919991
Heat capacity at 298.15 K (cal/mol K): 25.574
Atomization energy at 0 K (kcal/mol): -1764.537737748
Atomization energy at 298.15 K (kcal/mol): -1776.9504932771
Atomization enthalpy at 298.15 K (kcal/mol): -1787.02640529
Atomization free energy at 298.15 K (kcal/mol): -1640.308526