Molecule SMILES: COCC(=O)NCC#N
Rotational constants A, B, C (GHz): 5.22889, 0.62427, 0.59148
Dipole moment mu (Debye): 4.257
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1843.4608
Zero-point vibrational energy (Hartree): 0.133782
Internal energy at 0 K (Hartree): -455.163825
Internal energy at 298.15 K (Hartree): -455.15357
Enthalpy at 298.15 K (Hartree): -455.152626
Free energy at 298.15 K (Hartree): -455.201462
Heat capacity at 298.15 K (cal/mol K): 33.94
Atomization energy at 0 K (kcal/mol): -1650.914055609
Atomization energy at 298.15 K (kcal/mol): -1659.587485007
Atomization enthalpy at 298.15 K (kcal/mol): -1669.070401015
Atomization free energy at 298.15 K (kcal/mol): -1537.7754379271