Molecule SMILES: C1NC11CC2CCC2=C1
Rotational constants A, B, C (GHz): 4.38467, 1.17164, 1.04066
Dipole moment mu (Debye): 1.7411
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1201.9116
Zero-point vibrational energy (Hartree): 0.173147
Internal energy at 0 K (Hartree): -365.970882
Internal energy at 298.15 K (Hartree): -365.963359
Enthalpy at 298.15 K (Hartree): -365.962415
Free energy at 298.15 K (Hartree): -366.002759
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1951.453843578
Atomization energy at 298.15 K (kcal/mol): -1964.5091683231
Atomization enthalpy at 298.15 K (kcal/mol): -1975.771072346
Atomization free energy at 298.15 K (kcal/mol): -1815.464485661