Molecule SMILES: O=C1NCCOC2CC12
Rotational constants A, B, C (GHz): 2.29347, 1.93973, 1.22704
Dipole moment mu (Debye): 4.0079
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1024.114
Zero-point vibrational energy (Hartree): 0.149853
Internal energy at 0 K (Hartree): -439.098444
Internal energy at 298.15 K (Hartree): -439.090822
Enthalpy at 298.15 K (Hartree): -439.089878
Free energy at 298.15 K (Hartree): -439.130544
Heat capacity at 298.15 K (cal/mol K): 29.967
Atomization energy at 0 K (kcal/mol): -1758.491061024
Atomization energy at 298.15 K (kcal/mol): -1769.705901872
Atomization enthalpy at 298.15 K (kcal/mol): -1779.781813885
Atomization free energy at 298.15 K (kcal/mol): -1635.500552042