Molecule SMILES: CC1CN(C)C=C1C=O
Rotational constants A, B, C (GHz): 3.01735, 1.15339, 0.8755
Dipole moment mu (Debye): 5.6665
Isotropic polarizability alpha (Bohr^3): 90.22
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1345.5295
Zero-point vibrational energy (Hartree): 0.170735
Internal energy at 0 K (Hartree): -403.180484
Internal energy at 298.15 K (Hartree): -403.171061
Enthalpy at 298.15 K (Hartree): -403.170117
Free energy at 298.15 K (Hartree): -403.214888
Heat capacity at 298.15 K (cal/mol K): 34.048
Atomization energy at 0 K (kcal/mol): -1946.305132233
Atomization energy at 298.15 K (kcal/mol): -1958.1675623691
Atomization enthalpy at 298.15 K (kcal/mol): -1969.429466392
Atomization free energy at 298.15 K (kcal/mol): -1811.645465887