Molecule SMILES: N=C1OCCC1N1CC1
Rotational constants A, B, C (GHz): 2.72198, 1.45806, 1.08145
Dipole moment mu (Debye): 2.5389
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1146.7879
Zero-point vibrational energy (Hartree): 0.161165
Internal energy at 0 K (Hartree): -419.193424
Internal energy at 298.15 K (Hartree): -419.185354
Enthalpy at 298.15 K (Hartree): -419.18441
Free energy at 298.15 K (Hartree): -419.226487
Heat capacity at 298.15 K (cal/mol K): 30.571
Atomization energy at 0 K (kcal/mol): -1805.820927349
Atomization energy at 298.15 K (kcal/mol): -1817.643196909
Atomization enthalpy at 298.15 K (kcal/mol): -1828.312104927
Atomization free energy at 298.15 K (kcal/mol): -1676.697145401