Molecule SMILES: CC1(C(=O)CN=CO1)C
Rotational constants A, B, C (GHz): 2.269, 1.78768, 1.3015
Dipole moment mu (Debye): 1.8924
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1032.1669
Zero-point vibrational energy (Hartree): 0.146236
Internal energy at 0 K (Hartree): -439.121399
Internal energy at 298.15 K (Hartree): -439.112489
Enthalpy at 298.15 K (Hartree): -439.111544
Free energy at 298.15 K (Hartree): -439.155242
Heat capacity at 298.15 K (cal/mol K): 32.855
Atomization energy at 0 K (kcal/mol): -1772.895530119
Atomization energy at 298.15 K (kcal/mol): -1783.302139375
Atomization enthalpy at 298.15 K (kcal/mol): -1793.377423879
Atomization free energy at 298.15 K (kcal/mol): -1650.998769324