Molecule SMILES: CCOC(=N)NCC#N
Rotational constants A, B, C (GHz): 3.96108, 0.7156, 0.70822
Dipole moment mu (Debye): 3.5755
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1669.6114
Zero-point vibrational energy (Hartree): 0.14673
Internal energy at 0 K (Hartree): -435.286569
Internal energy at 298.15 K (Hartree): -435.276492
Enthalpy at 298.15 K (Hartree): -435.275547
Free energy at 298.15 K (Hartree): -435.323082
Heat capacity at 298.15 K (cal/mol K): 34.835
Atomization energy at 0 K (kcal/mol): -1715.66608181
Atomization energy at 298.15 K (kcal/mol): -1725.3397605541
Atomization enthalpy at 298.15 K (kcal/mol): -1735.415045058
Atomization free energy at 298.15 K (kcal/mol): -1595.0845798791