Molecule SMILES: C1NC11C2OC2C11CN1
Rotational constants A, B, C (GHz): 2.18357, 2.04727, 1.32214
Dipole moment mu (Debye): 1.7945
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 984.2617
Zero-point vibrational energy (Hartree): 0.136004
Internal energy at 0 K (Hartree): -417.892818
Internal energy at 298.15 K (Hartree): -417.88536
Enthalpy at 298.15 K (Hartree): -417.884416
Free energy at 298.15 K (Hartree): -417.924674
Heat capacity at 298.15 K (cal/mol K): 29.386
Atomization energy at 0 K (kcal/mol): -1617.530576809
Atomization energy at 298.15 K (kcal/mol): -1627.959776389
Atomization enthalpy at 298.15 K (kcal/mol): -1637.442692397
Atomization free energy at 298.15 K (kcal/mol): -1501.02035327