Molecule SMILES: CN=C1OC(C)C1C=O
Rotational constants A, B, C (GHz): 2.70571, 1.19602, 0.92163
Dipole moment mu (Debye): 1.5908
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1297.2366
Zero-point vibrational energy (Hartree): 0.144936
Internal energy at 0 K (Hartree): -439.091753
Internal energy at 298.15 K (Hartree): -439.082067
Enthalpy at 298.15 K (Hartree): -439.081123
Free energy at 298.15 K (Hartree): -439.127175
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -1754.292398305
Atomization energy at 298.15 K (kcal/mol): -1764.212060577
Atomization enthalpy at 298.15 K (kcal/mol): -1774.28797259
Atomization free energy at 298.15 K (kcal/mol): -1633.386474221