Molecule SMILES: CCCC1NC1C1CN1
Rotational constants A, B, C (GHz): 3.22339, 0.84658, 0.751
Dipole moment mu (Debye): 2.7402
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1633.1012
Zero-point vibrational energy (Hartree): 0.206747
Internal energy at 0 K (Hartree): -384.423761
Internal energy at 298.15 K (Hartree): -384.413987
Enthalpy at 298.15 K (Hartree): -384.413043
Free energy at 298.15 K (Hartree): -384.459265
Heat capacity at 298.15 K (cal/mol K): 36.079
Atomization energy at 0 K (kcal/mol): -2086.350080817
Atomization energy at 298.15 K (kcal/mol): -2100.6579135261
Atomization enthalpy at 298.15 K (kcal/mol): -2113.698805564
Atomization free energy at 298.15 K (kcal/mol): -1932.2721484661