Molecule SMILES: C1C2CC3N=COC2C13
Rotational constants A, B, C (GHz): 3.20565, 1.94267, 1.67565
Dipole moment mu (Debye): 2.14
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 862.3127
Zero-point vibrational energy (Hartree): 0.152926
Internal energy at 0 K (Hartree): -401.953647
Internal energy at 298.15 K (Hartree): -401.94772
Enthalpy at 298.15 K (Hartree): -401.946776
Free energy at 298.15 K (Hartree): -401.983596
Heat capacity at 298.15 K (cal/mol K): 25.616
Atomization energy at 0 K (kcal/mol): -1804.305493114
Atomization energy at 298.15 K (kcal/mol): -1816.5845892261
Atomization enthalpy at 298.15 K (kcal/mol): -1826.660501239
Atomization free energy at 298.15 K (kcal/mol): -1680.221235945