Molecule SMILES: CCC1NC1C1CN1
Rotational constants A, B, C (GHz): 4.21245, 1.26142, 1.1399
Dipole moment mu (Debye): 2.7351
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1137.0125
Zero-point vibrational energy (Hartree): 0.178469
Internal energy at 0 K (Hartree): -345.135123
Internal energy at 298.15 K (Hartree): -345.126728
Enthalpy at 298.15 K (Hartree): -345.125783
Free energy at 298.15 K (Hartree): -345.168279
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1809.417808937
Atomization energy at 298.15 K (kcal/mol): -1821.9246908161
Atomization enthalpy at 298.15 K (kcal/mol): -1833.186594839
Atomization free energy at 298.15 K (kcal/mol): -1676.364565631