Molecule SMILES: CCC(C)N=COC
Rotational constants A, B, C (GHz): 3.21826, 1.0296, 0.83283
Dipole moment mu (Debye): 2.731
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1453.3284
Zero-point vibrational energy (Hartree): 0.185828
Internal energy at 0 K (Hartree): -366.267354
Internal energy at 298.15 K (Hartree): -366.256967
Enthalpy at 298.15 K (Hartree): -366.256022
Free energy at 298.15 K (Hartree): -366.303576
Heat capacity at 298.15 K (cal/mol K): 35.733
Atomization energy at 0 K (kcal/mol): -1904.322270097
Atomization energy at 298.15 K (kcal/mol): -1916.467706792
Atomization enthalpy at 298.15 K (kcal/mol): -1928.32260682
Atomization free energy at 298.15 K (kcal/mol): -1766.5595717461