Molecule SMILES: CCC1C2NC2C2OC12
Rotational constants A, B, C (GHz): 2.94225, 1.46178, 1.17548
Dipole moment mu (Debye): 3.0266
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1118.176
Zero-point vibrational energy (Hartree): 0.172178
Internal energy at 0 K (Hartree): -403.106904
Internal energy at 298.15 K (Hartree): -403.098939
Enthalpy at 298.15 K (Hartree): -403.097994
Free energy at 298.15 K (Hartree): -403.139524
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -1900.133020013
Atomization energy at 298.15 K (kcal/mol): -1912.910358271
Atomization enthalpy at 298.15 K (kcal/mol): -1924.171634785
Atomization free energy at 298.15 K (kcal/mol): -1764.353877611