Molecule SMILES: C1C2CC11N=COCC21
Rotational constants A, B, C (GHz): 3.31524, 1.73972, 1.41372
Dipole moment mu (Debye): 2.138
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 940.481
Zero-point vibrational energy (Hartree): 0.151499
Internal energy at 0 K (Hartree): -401.898813
Internal energy at 298.15 K (Hartree): -401.892416
Enthalpy at 298.15 K (Hartree): -401.891471
Free energy at 298.15 K (Hartree): -401.929401
Heat capacity at 298.15 K (cal/mol K): 26.844
Atomization energy at 0 K (kcal/mol): -1769.8966646081
Atomization energy at 298.15 K (kcal/mol): -1781.8808314901
Atomization enthalpy at 298.15 K (kcal/mol): -1791.956115994
Atomization free energy at 298.15 K (kcal/mol): -1646.21338569