Molecule SMILES: O=C1CC2C3CCC1N23
Rotational constants A, B, C (GHz): 2.79758, 1.87656, 1.47399
Dipole moment mu (Debye): 2.5312
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 929.1358
Zero-point vibrational energy (Hartree): 0.150764
Internal energy at 0 K (Hartree): -401.965241
Internal energy at 298.15 K (Hartree): -401.958516
Enthalpy at 298.15 K (Hartree): -401.957572
Free energy at 298.15 K (Hartree): -401.996434
Heat capacity at 298.15 K (cal/mol K): 27.431
Atomization energy at 0 K (kcal/mol): -1811.5808324601
Atomization energy at 298.15 K (kcal/mol): -1823.3591763901
Atomization enthalpy at 298.15 K (kcal/mol): -1833.435088403
Atomization free energy at 298.15 K (kcal/mol): -1688.2771964871