Molecule SMILES: O=C(C1CN1)N1CCC1
Rotational constants A, B, C (GHz): 4.07416, 1.00104, 0.86624
Dipole moment mu (Debye): 4.2148
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1361.1811
Zero-point vibrational energy (Hartree): 0.160838
Internal energy at 0 K (Hartree): -419.195638
Internal energy at 298.15 K (Hartree): -419.186839
Enthalpy at 298.15 K (Hartree): -419.185895
Free energy at 298.15 K (Hartree): -419.230617
Heat capacity at 298.15 K (cal/mol K): 31.132
Atomization energy at 0 K (kcal/mol): -1807.210232275
Atomization energy at 298.15 K (kcal/mol): -1818.5750477741
Atomization enthalpy at 298.15 K (kcal/mol): -1829.243955792
Atomization free energy at 298.15 K (kcal/mol): -1679.288757571