Molecule SMILES: OC1CC2C3CCC1N23
Rotational constants A, B, C (GHz): 2.72003, 1.80415, 1.45002
Dipole moment mu (Debye): 1.8985
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 971.2928
Zero-point vibrational energy (Hartree): 0.174842
Internal energy at 0 K (Hartree): -403.142816
Internal energy at 298.15 K (Hartree): -403.135623
Enthalpy at 298.15 K (Hartree): -403.134679
Free energy at 298.15 K (Hartree): -403.174239
Heat capacity at 298.15 K (cal/mol K): 29.68
Atomization energy at 0 K (kcal/mol): -1922.668123221
Atomization energy at 298.15 K (kcal/mol): -1935.929898427
Atomization enthalpy at 298.15 K (kcal/mol): -1947.19180245
Atomization free energy at 298.15 K (kcal/mol): -1786.137852546