Molecule SMILES: CCC12CN=C3OC1C23
Rotational constants A, B, C (GHz): 3.31327, 1.42712, 1.22303
Dipole moment mu (Debye): 3.9736
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1064.4308
Zero-point vibrational energy (Hartree): 0.145717
Internal energy at 0 K (Hartree): -401.811858
Internal energy at 298.15 K (Hartree): -401.803921
Enthalpy at 298.15 K (Hartree): -401.802977
Free energy at 298.15 K (Hartree): -401.844273
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1715.331619513
Atomization energy at 298.15 K (kcal/mol): -1726.3494225351
Atomization enthalpy at 298.15 K (kcal/mol): -1736.425334548
Atomization free energy at 298.15 K (kcal/mol): -1592.794799538