Molecule SMILES: CCC(C)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.9596, 0.77688, 0.7046
Dipole moment mu (Debye): 1.15
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1659.0908
Zero-point vibrational energy (Hartree): 0.16841
Internal energy at 0 K (Hartree): -440.329987
Internal energy at 298.15 K (Hartree): -440.319412
Enthalpy at 298.15 K (Hartree): -440.318467
Free energy at 298.15 K (Hartree): -440.366773
Heat capacity at 298.15 K (cal/mol K): 36.533
Atomization energy at 0 K (kcal/mol): -1903.4437574971
Atomization energy at 298.15 K (kcal/mol): -1914.5826697561
Atomization enthalpy at 298.15 K (kcal/mol): -1925.8439462701
Atomization free energy at 298.15 K (kcal/mol): -1770.0227939171