Molecule SMILES: CN1CCc2c1n[nH]n2
Rotational constants A, B, C (GHz): 3.04434, 1.70614, 1.12794
Dipole moment mu (Debye): 1.7063
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1047.5032
Zero-point vibrational energy (Hartree): 0.139379
Internal energy at 0 K (Hartree): -414.183409
Internal energy at 298.15 K (Hartree): -414.175731
Enthalpy at 298.15 K (Hartree): -414.174787
Free energy at 298.15 K (Hartree): -414.215508
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1639.003934789
Atomization energy at 298.15 K (kcal/mol): -1649.29445488
Atomization enthalpy at 298.15 K (kcal/mol): -1658.777370888
Atomization free energy at 298.15 K (kcal/mol): -1522.286005771