Molecule SMILES: CCC1CCN=CO1
Rotational constants A, B, C (GHz): 4.45022, 1.43249, 1.15271
Dipole moment mu (Debye): 2.3149
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1068.8697
Zero-point vibrational energy (Hartree): 0.16705
Internal energy at 0 K (Hartree): -365.088566
Internal energy at 298.15 K (Hartree): -365.080659
Enthalpy at 298.15 K (Hartree): -365.079715
Free energy at 298.15 K (Hartree): -365.120956
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1792.4738109191
Atomization energy at 298.15 K (kcal/mol): -1804.3983644461
Atomization enthalpy at 298.15 K (kcal/mol): -1815.067899973
Atomization free energy at 298.15 K (kcal/mol): -1665.677459852