Molecule SMILES: CC1CN(C)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.92189, 1.322, 0.94483
Dipole moment mu (Debye): 4.099
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1263.6069
Zero-point vibrational energy (Hartree): 0.171828
Internal energy at 0 K (Hartree): -403.201128
Internal energy at 298.15 K (Hartree): -403.192125
Enthalpy at 298.15 K (Hartree): -403.191181
Free energy at 298.15 K (Hartree): -403.234739
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1959.259428029
Atomization energy at 298.15 K (kcal/mol): -1971.385411945
Atomization enthalpy at 298.15 K (kcal/mol): -1982.647315968
Atomization free energy at 298.15 K (kcal/mol): -1824.102147046