Molecule SMILES: CCCNc1ncno1
Rotational constants A, B, C (GHz): 6.34622, 0.71832, 0.65694
Dipole moment mu (Debye): 3.7392
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1695.0674
Zero-point vibrational energy (Hartree): 0.148487
Internal energy at 0 K (Hartree): -435.276848
Internal energy at 298.15 K (Hartree): -435.267883
Enthalpy at 298.15 K (Hartree): -435.266939
Free energy at 298.15 K (Hartree): -435.312015
Heat capacity at 298.15 K (cal/mol K): 31.514
Atomization energy at 0 K (kcal/mol): -1709.566066821
Atomization energy at 298.15 K (kcal/mol): -1719.937535573
Atomization enthalpy at 298.15 K (kcal/mol): -1730.013447586
Atomization free energy at 298.15 K (kcal/mol): -1588.139937776