Molecule SMILES: C1CN=COCCC=C1
Rotational constants A, B, C (GHz): 2.10509, 1.89098, 1.13741
Dipole moment mu (Debye): 2.0554
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1109.1336
Zero-point vibrational energy (Hartree): 0.173199
Internal energy at 0 K (Hartree): -403.146283
Internal energy at 298.15 K (Hartree): -403.138223
Enthalpy at 298.15 K (Hartree): -403.137279
Free energy at 298.15 K (Hartree): -403.178666
Heat capacity at 298.15 K (cal/mol K): 31.588
Atomization energy at 0 K (kcal/mol): -1924.843696924
Atomization energy at 298.15 K (kcal/mol): -1937.5614218271
Atomization enthalpy at 298.15 K (kcal/mol): -1948.82332585
Atomization free energy at 298.15 K (kcal/mol): -1788.9158348891