Molecule SMILES: C1NC11CN2CC2C=C1
Rotational constants A, B, C (GHz): 3.29326, 1.47678, 1.25591
Dipole moment mu (Debye): 2.2621
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1046.847
Zero-point vibrational energy (Hartree): 0.162092
Internal energy at 0 K (Hartree): -382.024047
Internal energy at 298.15 K (Hartree): -382.016768
Enthalpy at 298.15 K (Hartree): -382.015824
Free energy at 298.15 K (Hartree): -382.055521
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1836.211188219
Atomization energy at 298.15 K (kcal/mol): -1848.530444907
Atomization enthalpy at 298.15 K (kcal/mol): -1859.199352925
Atomization free energy at 298.15 K (kcal/mol): -1706.346318142