Molecule SMILES: C1CC12CN=COCO2
Rotational constants A, B, C (GHz): 3.02238, 1.53382, 1.18888
Dipole moment mu (Debye): 1.646
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1055.1224
Zero-point vibrational energy (Hartree): 0.149109
Internal energy at 0 K (Hartree): -439.068338
Internal energy at 298.15 K (Hartree): -439.060669
Enthalpy at 298.15 K (Hartree): -439.059725
Free energy at 298.15 K (Hartree): -439.100542
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1739.59927507
Atomization energy at 298.15 K (kcal/mol): -1750.7846229951
Atomization enthalpy at 298.15 K (kcal/mol): -1760.8605350081
Atomization free energy at 298.15 K (kcal/mol): -1616.6740270241