Molecule SMILES: COC(=N)CCO
Rotational constants A, B, C (GHz): 8.2261, 1.19166, 1.06148
Dipole moment mu (Debye): 1.3017
Isotropic polarizability alpha (Bohr^3): 58.42
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1074.6688
Zero-point vibrational energy (Hartree): 0.135571
Internal energy at 0 K (Hartree): -362.911941
Internal energy at 298.15 K (Hartree): -362.903488
Enthalpy at 298.15 K (Hartree): -362.902544
Free energy at 298.15 K (Hartree): -362.945269
Heat capacity at 298.15 K (cal/mol K): 28.714
Atomization energy at 0 K (kcal/mol): -1449.154851893
Atomization energy at 298.15 K (kcal/mol): -1458.069872256
Atomization enthalpy at 298.15 K (kcal/mol): -1466.961047277
Atomization free energy at 298.15 K (kcal/mol): -1345.189160773