Molecule SMILES: C1NC1C12OC3C1NC23
Rotational constants A, B, C (GHz): 3.8463, 1.35099, 1.22301
Dipole moment mu (Debye): 1.716
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1046.2058
Zero-point vibrational energy (Hartree): 0.136719
Internal energy at 0 K (Hartree): -417.852464
Internal energy at 298.15 K (Hartree): -417.845356
Enthalpy at 298.15 K (Hartree): -417.844412
Free energy at 298.15 K (Hartree): -417.884508
Heat capacity at 298.15 K (cal/mol K): 27.874
Atomization energy at 0 K (kcal/mol): -1592.208078623
Atomization energy at 298.15 K (kcal/mol): -1602.856906353
Atomization enthalpy at 298.15 K (kcal/mol): -1612.339822361
Atomization free energy at 298.15 K (kcal/mol): -1475.815826776