Molecule SMILES: N=COC1CNCCO1
Rotational constants A, B, C (GHz): 4.33869, 0.93216, 0.80532
Dipole moment mu (Debye): 4.2835
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1414.6051
Zero-point vibrational energy (Hartree): 0.161023
Internal energy at 0 K (Hartree): -456.334873
Internal energy at 298.15 K (Hartree): -456.326391
Enthalpy at 298.15 K (Hartree): -456.325447
Free energy at 298.15 K (Hartree): -456.368581
Heat capacity at 298.15 K (cal/mol K): 31.477
Atomization energy at 0 K (kcal/mol): -1757.905595127
Atomization energy at 298.15 K (kcal/mol): -1769.46870347
Atomization enthalpy at 298.15 K (kcal/mol): -1780.137611488
Atomization free energy at 298.15 K (kcal/mol): -1628.930532812