Molecule SMILES: O=CC1CCC2NC12
Rotational constants A, B, C (GHz): 4.32372, 1.54626, 1.29724
Dipole moment mu (Debye): 3.5441
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 947.1662
Zero-point vibrational energy (Hartree): 0.143918
Internal energy at 0 K (Hartree): -363.860254
Internal energy at 298.15 K (Hartree): -363.853187
Enthalpy at 298.15 K (Hartree): -363.852243
Free energy at 298.15 K (Hartree): -363.891926
Heat capacity at 298.15 K (cal/mol K): 26.759
Atomization energy at 0 K (kcal/mol): -1649.5485960251
Atomization energy at 298.15 K (kcal/mol): -1660.2231516241
Atomization enthalpy at 298.15 K (kcal/mol): -1669.706695141
Atomization free energy at 298.15 K (kcal/mol): -1535.6726552681