Molecule SMILES: OCC1C2C3NC3CN12
Rotational constants A, B, C (GHz): 2.92813, 1.36062, 1.30138
Dipole moment mu (Debye): 2.6126
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1068.9993
Zero-point vibrational energy (Hartree): 0.161413
Internal energy at 0 K (Hartree): -419.137031
Internal energy at 298.15 K (Hartree): -419.129205
Enthalpy at 298.15 K (Hartree): -419.128261
Free energy at 298.15 K (Hartree): -419.169701
Heat capacity at 298.15 K (cal/mol K): 30.641
Atomization energy at 0 K (kcal/mol): -1770.433812312
Atomization energy at 298.15 K (kcal/mol): -1782.4091940681
Atomization enthalpy at 298.15 K (kcal/mol): -1793.078102086
Atomization free energy at 298.15 K (kcal/mol): -1641.063419327