Molecule SMILES: O=C1C2CCC1N1CC21
Rotational constants A, B, C (GHz): 2.36924, 2.08876, 1.68577
Dipole moment mu (Debye): 1.9822
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 896.5698
Zero-point vibrational energy (Hartree): 0.150891
Internal energy at 0 K (Hartree): -401.943667
Internal energy at 298.15 K (Hartree): -401.936983
Enthalpy at 298.15 K (Hartree): -401.936039
Free energy at 298.15 K (Hartree): -401.974476
Heat capacity at 298.15 K (cal/mol K): 27.611
Atomization energy at 0 K (kcal/mol): -1798.0429532941
Atomization energy at 298.15 K (kcal/mol): -1809.8470250931
Atomization enthalpy at 298.15 K (kcal/mol): -1819.922937106
Atomization free energy at 298.15 K (kcal/mol): -1674.4983538651