Molecule SMILES: O=C1NCC1C1CCO1
Rotational constants A, B, C (GHz): 3.39617, 1.13963, 0.89947
Dipole moment mu (Debye): 1.8516
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1269.6715
Zero-point vibrational energy (Hartree): 0.148265
Internal energy at 0 K (Hartree): -439.084053
Internal energy at 298.15 K (Hartree): -439.075533
Enthalpy at 298.15 K (Hartree): -439.074589
Free energy at 298.15 K (Hartree): -439.118634
Heat capacity at 298.15 K (cal/mol K): 30.312
Atomization energy at 0 K (kcal/mol): -1749.460579005
Atomization energy at 298.15 K (kcal/mol): -1760.1119167711
Atomization enthalpy at 298.15 K (kcal/mol): -1770.187828784
Atomization free energy at 298.15 K (kcal/mol): -1628.026919852