Molecule SMILES: CCNc1cocn1
Rotational constants A, B, C (GHz): 7.37598, 1.09931, 0.97115
Dipole moment mu (Debye): 1.7048
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1176.5301
Zero-point vibrational energy (Hartree): 0.131864
Internal energy at 0 K (Hartree): -379.948023
Internal energy at 298.15 K (Hartree): -379.940386
Enthalpy at 298.15 K (Hartree): -379.939442
Free energy at 298.15 K (Hartree): -379.980505
Heat capacity at 298.15 K (cal/mol K): 27.601
Atomization energy at 0 K (kcal/mol): -1556.020262102
Atomization energy at 298.15 K (kcal/mol): -1565.447957318
Atomization enthalpy at 298.15 K (kcal/mol): -1574.33850483
Atomization free energy at 298.15 K (kcal/mol): -1449.029977602