Molecule SMILES: OC12CCC(C1)C1NC21
Rotational constants A, B, C (GHz): 2.31245, 2.13075, 1.49857
Dipole moment mu (Debye): 1.7033
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 949.8585
Zero-point vibrational energy (Hartree): 0.174739
Internal energy at 0 K (Hartree): -403.136832
Internal energy at 298.15 K (Hartree): -403.129842
Enthalpy at 298.15 K (Hartree): -403.128898
Free energy at 298.15 K (Hartree): -403.167577
Heat capacity at 298.15 K (cal/mol K): 30.247
Atomization energy at 0 K (kcal/mol): -1918.9131093651
Atomization energy at 298.15 K (kcal/mol): -1932.3022688981
Atomization enthalpy at 298.15 K (kcal/mol): -1943.564172921
Atomization free energy at 298.15 K (kcal/mol): -1781.957387588