Molecule SMILES: CC1(OC(=N)C=C1)C=O
Rotational constants A, B, C (GHz): 3.40559, 1.16302, 1.15261
Dipole moment mu (Debye): 3.4148
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1124.222
Zero-point vibrational energy (Hartree): 0.122822
Internal energy at 0 K (Hartree): -437.917157
Internal energy at 298.15 K (Hartree): -437.908768
Enthalpy at 298.15 K (Hartree): -437.907823
Free energy at 298.15 K (Hartree): -437.950453
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -1645.074456855
Atomization energy at 298.15 K (kcal/mol): -1654.030892812
Atomization enthalpy at 298.15 K (kcal/mol): -1662.920185306
Atomization free energy at 298.15 K (kcal/mol): -1536.205410409