Molecule SMILES: OCCC12NC1C1NC21
Rotational constants A, B, C (GHz): 4.11829, 0.93356, 0.87309
Dipole moment mu (Debye): 1.794
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1363.0904
Zero-point vibrational energy (Hartree): 0.158773
Internal energy at 0 K (Hartree): -419.083528
Internal energy at 298.15 K (Hartree): -419.074991
Enthalpy at 298.15 K (Hartree): -419.074047
Free energy at 298.15 K (Hartree): -419.11715
Heat capacity at 298.15 K (cal/mol K): 32.6
Atomization energy at 0 K (kcal/mol): -1736.860198285
Atomization energy at 298.15 K (kcal/mol): -1748.3894211421
Atomization enthalpy at 298.15 K (kcal/mol): -1759.05832916
Atomization free energy at 298.15 K (kcal/mol): -1608.087193868