Molecule SMILES: c1cn(cn1)C2CCC2
Rotational constants A, B, C (GHz): 4.8909, 1.00258, 0.95849
Dipole moment mu (Debye): 4.0655
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1282.4943
Zero-point vibrational energy (Hartree): 0.162561
Internal energy at 0 K (Hartree): -382.095075
Internal energy at 298.15 K (Hartree): -382.087425
Enthalpy at 298.15 K (Hartree): -382.086481
Free energy at 298.15 K (Hartree): -382.128283
Heat capacity at 298.15 K (cal/mol K): 29.193
Atomization energy at 0 K (kcal/mol): -1880.781897471
Atomization energy at 298.15 K (kcal/mol): -1892.8683483201
Atomization enthalpy at 298.15 K (kcal/mol): -1903.537256338
Atomization free energy at 298.15 K (kcal/mol): -1752.005128