Molecule SMILES: OC12CCC1N1CC1C2
Rotational constants A, B, C (GHz): 2.66407, 1.79002, 1.40771
Dipole moment mu (Debye): 2.5769
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 989.6799
Zero-point vibrational energy (Hartree): 0.1726
Internal energy at 0 K (Hartree): -403.112944
Internal energy at 298.15 K (Hartree): -403.105391
Enthalpy at 298.15 K (Hartree): -403.104447
Free energy at 298.15 K (Hartree): -403.14444
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1903.9231743731
Atomization energy at 298.15 K (kcal/mol): -1916.9590463391
Atomization enthalpy at 298.15 K (kcal/mol): -1928.220950362
Atomization free energy at 298.15 K (kcal/mol): -1767.438711855