Molecule SMILES: OC1COCC2NC2C1
Rotational constants A, B, C (GHz): 2.59488, 1.44494, 1.01237
Dipole moment mu (Debye): 1.5819
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1178.7785
Zero-point vibrational energy (Hartree): 0.173321
Internal energy at 0 K (Hartree): -440.252744
Internal energy at 298.15 K (Hartree): -440.244684
Enthalpy at 298.15 K (Hartree): -440.24374
Free energy at 298.15 K (Hartree): -440.285035
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1854.9730798101
Atomization energy at 298.15 K (kcal/mol): -1867.690177204
Atomization enthalpy at 298.15 K (kcal/mol): -1878.952081227
Atomization free energy at 298.15 K (kcal/mol): -1718.731463275