Molecule SMILES: CC(=N)OCCO
Rotational constants A, B, C (GHz): 5.66482, 1.4013, 1.20323
Dipole moment mu (Debye): 1.2514
Isotropic polarizability alpha (Bohr^3): 58.74
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 986.6162
Zero-point vibrational energy (Hartree): 0.135552
Internal energy at 0 K (Hartree): -362.917261
Internal energy at 298.15 K (Hartree): -362.909041
Enthalpy at 298.15 K (Hartree): -362.908097
Free energy at 298.15 K (Hartree): -362.950291
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1452.493199773
Atomization energy at 298.15 K (kcal/mol): -1461.554429733
Atomization enthalpy at 298.15 K (kcal/mol): -1470.445604754
Atomization free energy at 298.15 K (kcal/mol): -1348.340510971