Molecule SMILES: OC12CCC1C1NC21
Rotational constants A, B, C (GHz): 3.07489, 2.4623, 1.89439
Dipole moment mu (Debye): 1.6148
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 769.7611
Zero-point vibrational energy (Hartree): 0.142843
Internal energy at 0 K (Hartree): -363.786799
Internal energy at 298.15 K (Hartree): -363.780032
Enthalpy at 298.15 K (Hartree): -363.779088
Free energy at 298.15 K (Hartree): -363.817194
Heat capacity at 298.15 K (cal/mol K): 27.583
Atomization energy at 0 K (kcal/mol): -1603.45492243
Atomization energy at 298.15 K (kcal/mol): -1614.317730729
Atomization enthalpy at 298.15 K (kcal/mol): -1623.801274246
Atomization free energy at 298.15 K (kcal/mol): -1488.77765268