Molecule SMILES: CCC(C)N=COC=O
Rotational constants A, B, C (GHz): 3.08209, 0.76635, 0.65098
Dipole moment mu (Debye): 4.27
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1734.108
Zero-point vibrational energy (Hartree): 0.167751
Internal energy at 0 K (Hartree): -440.312243
Internal energy at 298.15 K (Hartree): -440.301657
Enthalpy at 298.15 K (Hartree): -440.300713
Free energy at 298.15 K (Hartree): -440.348912
Heat capacity at 298.15 K (cal/mol K): 36.586
Atomization energy at 0 K (kcal/mol): -1892.3092378011
Atomization energy at 298.15 K (kcal/mol): -1903.441247461
Atomization enthalpy at 298.15 K (kcal/mol): -1914.703151484
Atomization free energy at 298.15 K (kcal/mol): -1758.814855668