Molecule SMILES: N=C1CN2CCC2CO1
Rotational constants A, B, C (GHz): 3.66547, 1.35628, 1.0792
Dipole moment mu (Debye): 3.7845
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1123.9866
Zero-point vibrational energy (Hartree): 0.162266
Internal energy at 0 K (Hartree): -419.19425
Internal energy at 298.15 K (Hartree): -419.186731
Enthalpy at 298.15 K (Hartree): -419.185787
Free energy at 298.15 K (Hartree): -419.226376
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1806.339249783
Atomization energy at 298.15 K (kcal/mol): -1818.507276802
Atomization enthalpy at 298.15 K (kcal/mol): -1829.17618482
Atomization free energy at 298.15 K (kcal/mol): -1676.627491902