Molecule SMILES: C(COCC#N)NC=O
Rotational constants A, B, C (GHz): 4.755, 0.58982, 0.55136
Dipole moment mu (Debye): 2.0944
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1904.3392
Zero-point vibrational energy (Hartree): 0.134772
Internal energy at 0 K (Hartree): -455.164947
Internal energy at 298.15 K (Hartree): -455.155083
Enthalpy at 298.15 K (Hartree): -455.154139
Free energy at 298.15 K (Hartree): -455.202157
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1651.618120707
Atomization energy at 298.15 K (kcal/mol): -1660.536906124
Atomization enthalpy at 298.15 K (kcal/mol): -1670.019822132
Atomization free energy at 298.15 K (kcal/mol): -1538.211556682