Molecule SMILES: CCCNCC#N
Rotational constants A, B, C (GHz): 14.20577, 0.86007, 0.82911
Dipole moment mu (Debye): 4.2923
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1348.6284
Zero-point vibrational energy (Hartree): 0.148123
Internal energy at 0 K (Hartree): -305.904722
Internal energy at 298.15 K (Hartree): -305.896238
Enthalpy at 298.15 K (Hartree): -305.895294
Free energy at 298.15 K (Hartree): -305.938123
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1569.02977869
Atomization energy at 298.15 K (kcal/mol): -1578.814526527
Atomization enthalpy at 298.15 K (kcal/mol): -1588.298697553
Atomization free energy at 298.15 K (kcal/mol): -1458.6283552661