Molecule SMILES: O=C1CC2N1C21CCC1
Rotational constants A, B, C (GHz): 3.64033, 1.24489, 1.17316
Dipole moment mu (Debye): 3.943
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1111.8437
Zero-point vibrational energy (Hartree): 0.147871
Internal energy at 0 K (Hartree): -401.921011
Internal energy at 298.15 K (Hartree): -401.913336
Enthalpy at 298.15 K (Hartree): -401.912392
Free energy at 298.15 K (Hartree): -401.953398
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1783.82610939
Atomization energy at 298.15 K (kcal/mol): -1795.0083197701
Atomization enthalpy at 298.15 K (kcal/mol): -1805.084231783
Atomization free energy at 298.15 K (kcal/mol): -1661.2717191631