Molecule SMILES: CCC1N=COCC1C
Rotational constants A, B, C (GHz): 2.7005, 1.26321, 1.01533
Dipole moment mu (Debye): 1.9765
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1277.3094
Zero-point vibrational energy (Hartree): 0.195191
Internal energy at 0 K (Hartree): -404.373087
Internal energy at 298.15 K (Hartree): -404.363824
Enthalpy at 298.15 K (Hartree): -404.362879
Free energy at 298.15 K (Hartree): -404.40696
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -2066.822628246
Atomization energy at 298.15 K (kcal/mol): -2080.5625653101
Atomization enthalpy at 298.15 K (kcal/mol): -2093.009833834
Atomization free energy at 298.15 K (kcal/mol): -1918.458792849