Molecule SMILES: CN(C)Cc1ncno1
Rotational constants A, B, C (GHz): 4.36068, 0.93918, 0.92627
Dipole moment mu (Debye): 2.2751
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1338.5156
Zero-point vibrational energy (Hartree): 0.147697
Internal energy at 0 K (Hartree): -435.250693
Internal energy at 298.15 K (Hartree): -435.241939
Enthalpy at 298.15 K (Hartree): -435.240995
Free energy at 298.15 K (Hartree): -435.285505
Heat capacity at 298.15 K (cal/mol K): 31.009
Atomization energy at 0 K (kcal/mol): -1693.153568926
Atomization energy at 298.15 K (kcal/mol): -1703.657442077
Atomization enthalpy at 298.15 K (kcal/mol): -1713.73335409
Atomization free energy at 298.15 K (kcal/mol): -1571.504674186