Molecule SMILES: CC1CCC2=CNN=C12
Rotational constants A, B, C (GHz): 2.84336, 1.62413, 1.08593
Dipole moment mu (Debye): 1.8919
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1117.3146
Zero-point vibrational energy (Hartree): 0.163059
Internal energy at 0 K (Hartree): -382.107618
Internal energy at 298.15 K (Hartree): -382.099967
Enthalpy at 298.15 K (Hartree): -382.099023
Free energy at 298.15 K (Hartree): -382.13961
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1888.6527428581
Atomization energy at 298.15 K (kcal/mol): -1900.7385661981
Atomization enthalpy at 298.15 K (kcal/mol): -1911.407474216
Atomization free energy at 298.15 K (kcal/mol): -1759.1129224431