Molecule SMILES: CCC12C3C1C1CC3N21
Rotational constants A, B, C (GHz): 4.05243, 1.34454, 1.2741
Dipole moment mu (Debye): 1.5858
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1085.0325
Zero-point vibrational energy (Hartree): 0.172418
Internal energy at 0 K (Hartree): -365.931896
Internal energy at 298.15 K (Hartree): -365.924459
Enthalpy at 298.15 K (Hartree): -365.923514
Free energy at 298.15 K (Hartree): -365.963805
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1926.9897777041
Atomization energy at 298.15 K (kcal/mol): -1940.0990682231
Atomization enthalpy at 298.15 K (kcal/mol): -1951.360344737
Atomization free energy at 298.15 K (kcal/mol): -1791.0205000751