Molecule SMILES: CCN1CC1C
Rotational constants A, B, C (GHz): 7.05136, 2.30446, 1.97525
Dipole moment mu (Debye): 1.1836
Isotropic polarizability alpha (Bohr^3): 61.07
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 698.3614
Zero-point vibrational energy (Hartree): 0.153906
Internal energy at 0 K (Hartree): -251.729571
Internal energy at 298.15 K (Hartree): -251.722367
Enthalpy at 298.15 K (Hartree): -251.721423
Free energy at 298.15 K (Hartree): -251.760315
Heat capacity at 298.15 K (cal/mol K): 25.937
Atomization energy at 0 K (kcal/mol): -1511.573172123
Atomization energy at 298.15 K (kcal/mol): -1522.16113148
Atomization enthalpy at 298.15 K (kcal/mol): -1531.645930015
Atomization free energy at 298.15 K (kcal/mol): -1402.254201724