Molecule SMILES: CC12C3C4C1OC2CN34
Rotational constants A, B, C (GHz): 2.65261, 2.0744, 1.82071
Dipole moment mu (Debye): 1.9717
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 865.0468
Zero-point vibrational energy (Hartree): 0.149582
Internal energy at 0 K (Hartree): -401.889555
Internal energy at 298.15 K (Hartree): -401.882993
Enthalpy at 298.15 K (Hartree): -401.882049
Free energy at 298.15 K (Hartree): -401.920047
Heat capacity at 298.15 K (cal/mol K): 27.505
Atomization energy at 0 K (kcal/mol): -1764.087186286
Atomization energy at 298.15 K (kcal/mol): -1775.9678141831
Atomization enthalpy at 298.15 K (kcal/mol): -1786.043726196
Atomization free energy at 298.15 K (kcal/mol): -1640.3436665041