Molecule SMILES: Cn1cnc2c1CCC2
Rotational constants A, B, C (GHz): 3.06788, 1.56377, 1.06624
Dipole moment mu (Debye): 3.7397
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1135.1456
Zero-point vibrational energy (Hartree): 0.162821
Internal energy at 0 K (Hartree): -382.118075
Internal energy at 298.15 K (Hartree): -382.110113
Enthalpy at 298.15 K (Hartree): -382.109169
Free energy at 298.15 K (Hartree): -382.150846
Heat capacity at 298.15 K (cal/mol K): 29.806
Atomization energy at 0 K (kcal/mol): -1895.214604471
Atomization energy at 298.15 K (kcal/mol): -1907.105272512
Atomization enthalpy at 298.15 K (kcal/mol): -1917.77418053
Atomization free energy at 298.15 K (kcal/mol): -1766.163613567