Molecule SMILES: CC(C)N=C(C)OC=O
Rotational constants A, B, C (GHz): 2.59858, 0.86134, 0.75494
Dipole moment mu (Debye): 4.3537
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1600.618
Zero-point vibrational energy (Hartree): 0.166808
Internal energy at 0 K (Hartree): -440.325677
Internal energy at 298.15 K (Hartree): -440.314774
Enthalpy at 298.15 K (Hartree): -440.31383
Free energy at 298.15 K (Hartree): -440.363158
Heat capacity at 298.15 K (cal/mol K): 37.469
Atomization energy at 0 K (kcal/mol): -1900.739193707
Atomization energy at 298.15 K (kcal/mol): -1911.6722830141
Atomization enthalpy at 298.15 K (kcal/mol): -1922.934187037
Atomization free energy at 298.15 K (kcal/mol): -1767.754348882