Molecule SMILES: CC(C1CN1C)N1CC1
Rotational constants A, B, C (GHz): 3.31531, 0.9902, 0.87707
Dipole moment mu (Debye): 1.5438
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1435.7336
Zero-point vibrational energy (Hartree): 0.204497
Internal energy at 0 K (Hartree): -384.397885
Internal energy at 298.15 K (Hartree): -384.387913
Enthalpy at 298.15 K (Hartree): -384.386969
Free energy at 298.15 K (Hartree): -384.433522
Heat capacity at 298.15 K (cal/mol K): 37.101
Atomization energy at 0 K (kcal/mol): -2070.112657933
Atomization energy at 298.15 K (kcal/mol): -2084.2962438601
Atomization enthalpy at 298.15 K (kcal/mol): -2097.337135898
Atomization free energy at 298.15 K (kcal/mol): -1916.118184279