Molecule SMILES: COC(=O)CC(N)C#N
Rotational constants A, B, C (GHz): 4.33215, 0.75302, 0.73316
Dipole moment mu (Debye): 3.3766
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1562.4917
Zero-point vibrational energy (Hartree): 0.134852
Internal energy at 0 K (Hartree): -455.182654
Internal energy at 298.15 K (Hartree): -455.172586
Enthalpy at 298.15 K (Hartree): -455.171642
Free energy at 298.15 K (Hartree): -455.218913
Heat capacity at 298.15 K (cal/mol K): 34.261
Atomization energy at 0 K (kcal/mol): -1662.7294225701
Atomization energy at 298.15 K (kcal/mol): -1671.5201961511
Atomization enthalpy at 298.15 K (kcal/mol): -1681.0031121591
Atomization free energy at 298.15 K (kcal/mol): -1548.726097486