Molecule SMILES: C(CO)N=COCC#N
Rotational constants A, B, C (GHz): 5.34176, 0.56409, 0.53747
Dipole moment mu (Debye): 3.6734
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1982.9228
Zero-point vibrational energy (Hartree): 0.134079
Internal energy at 0 K (Hartree): -455.134186
Internal energy at 298.15 K (Hartree): -455.124307
Enthalpy at 298.15 K (Hartree): -455.123362
Free energy at 298.15 K (Hartree): -455.171324
Heat capacity at 298.15 K (cal/mol K): 33.421
Atomization energy at 0 K (kcal/mol): -1632.315316358
Atomization energy at 298.15 K (kcal/mol): -1641.22468914
Atomization enthalpy at 298.15 K (kcal/mol): -1650.706977639
Atomization free energy at 298.15 K (kcal/mol): -1518.8635716851