Molecule SMILES: CCOC(=O)C(N)C#N
Rotational constants A, B, C (GHz): 2.65126, 0.99063, 0.80461
Dipole moment mu (Debye): 2.8241
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1453.1483
Zero-point vibrational energy (Hartree): 0.134488
Internal energy at 0 K (Hartree): -455.182293
Internal energy at 298.15 K (Hartree): -455.172183
Enthalpy at 298.15 K (Hartree): -455.171239
Free energy at 298.15 K (Hartree): -455.218735
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -1662.5028918211
Atomization energy at 298.15 K (kcal/mol): -1671.267310024
Atomization enthalpy at 298.15 K (kcal/mol): -1680.750226032
Atomization free energy at 298.15 K (kcal/mol): -1548.614400884