Molecule SMILES: C1C2C3C4N=COC13C24
Rotational constants A, B, C (GHz): 3.67149, 2.08022, 1.5934
Dipole moment mu (Debye): 1.8977
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 824.1887
Zero-point vibrational energy (Hartree): 0.127579
Internal energy at 0 K (Hartree): -400.675553
Internal energy at 298.15 K (Hartree): -400.669931
Enthalpy at 298.15 K (Hartree): -400.668987
Free energy at 298.15 K (Hartree): -400.705176
Heat capacity at 298.15 K (cal/mol K): 24.312
Atomization energy at 0 K (kcal/mol): -1630.141625182
Atomization energy at 298.15 K (kcal/mol): -1640.8350060511
Atomization enthalpy at 298.15 K (kcal/mol): -1649.724926054
Atomization free energy at 298.15 K (kcal/mol): -1519.223761851