Molecule SMILES: CN1CC1
Rotational constants A, B, C (GHz): 16.58914, 7.18798, 6.11415
Dipole moment mu (Debye): 1.1353
Isotropic polarizability alpha (Bohr^3): 39.02
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0968
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 270.5508
Zero-point vibrational energy (Hartree): 0.097671
Internal energy at 0 K (Hartree): -173.147782
Internal energy at 298.15 K (Hartree): -173.143343
Enthalpy at 298.15 K (Hartree): -173.142399
Free energy at 298.15 K (Hartree): -173.174073
Heat capacity at 298.15 K (cal/mol K): 15.298
Atomization energy at 0 K (kcal/mol): -954.876680246
Atomization energy at 298.15 K (kcal/mol): -961.867130506
Atomization enthalpy at 298.15 K (kcal/mol): -967.795208029
Atomization free energy at 298.15 K (kcal/mol): -887.759572624