Molecule SMILES: CC1(C=CCN=CO1)C
Rotational constants A, B, C (GHz): 2.63933, 1.4926, 1.21122
Dipole moment mu (Debye): 2.0875
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1121.6159
Zero-point vibrational energy (Hartree): 0.170301
Internal energy at 0 K (Hartree): -403.157074
Internal energy at 298.15 K (Hartree): -403.148129
Enthalpy at 298.15 K (Hartree): -403.147185
Free energy at 298.15 K (Hartree): -403.190615
Heat capacity at 298.15 K (cal/mol K): 34.191
Atomization energy at 0 K (kcal/mol): -1931.6151465431
Atomization energy at 298.15 K (kcal/mol): -1943.7775259811
Atomization enthalpy at 298.15 K (kcal/mol): -1955.039430004
Atomization free energy at 298.15 K (kcal/mol): -1796.4139399301