Molecule SMILES: C1NC1C1NC11CCC1
Rotational constants A, B, C (GHz): 3.47976, 1.00514, 0.90993
Dipole moment mu (Debye): 0.186
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1376.7481
Zero-point vibrational energy (Hartree): 0.183874
Internal energy at 0 K (Hartree): -383.203151
Internal energy at 298.15 K (Hartree): -383.194554
Enthalpy at 298.15 K (Hartree): -383.193609
Free energy at 298.15 K (Hartree): -383.237116
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1948.257940241
Atomization energy at 298.15 K (kcal/mol): -1961.527245555
Atomization enthalpy at 298.15 K (kcal/mol): -1973.381518074
Atomization free energy at 298.15 K (kcal/mol): -1806.585233311