Molecule SMILES: CN1C2COCC1C=C2
Rotational constants A, B, C (GHz): 2.63642, 1.71614, 1.65655
Dipole moment mu (Debye): 1.353
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 961.784
Zero-point vibrational energy (Hartree): 0.173769
Internal energy at 0 K (Hartree): -403.133684
Internal energy at 298.15 K (Hartree): -403.126358
Enthalpy at 298.15 K (Hartree): -403.125414
Free energy at 298.15 K (Hartree): -403.16485
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -1916.937711033
Atomization energy at 298.15 K (kcal/mol): -1930.116027542
Atomization enthalpy at 298.15 K (kcal/mol): -1941.377931565
Atomization free energy at 298.15 K (kcal/mol): -1780.246170545