Molecule SMILES: COCC(=N)OCC#N
Rotational constants A, B, C (GHz): 4.07613, 0.82167, 0.77194
Dipole moment mu (Debye): 3.4552
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1484.4979
Zero-point vibrational energy (Hartree): 0.133987
Internal energy at 0 K (Hartree): -455.132197
Internal energy at 298.15 K (Hartree): -455.122342
Enthalpy at 298.15 K (Hartree): -455.121398
Free energy at 298.15 K (Hartree): -455.168764
Heat capacity at 298.15 K (cal/mol K): 33.308
Atomization energy at 0 K (kcal/mol): -1631.0672009571
Atomization energy at 298.15 K (kcal/mol): -1639.9916339551
Atomization enthalpy at 298.15 K (kcal/mol): -1649.4745499631
Atomization free energy at 298.15 K (kcal/mol): -1517.2571486451