Molecule SMILES: OC12CC3C(C13)C21CN1
Rotational constants A, B, C (GHz): 2.65493, 1.85546, 1.48133
Dipole moment mu (Debye): 0.6823
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 944.179
Zero-point vibrational energy (Hartree): 0.148343
Internal energy at 0 K (Hartree): -401.860741
Internal energy at 298.15 K (Hartree): -401.853417
Enthalpy at 298.15 K (Hartree): -401.852472
Free energy at 298.15 K (Hartree): -401.891974
Heat capacity at 298.15 K (cal/mol K): 30.2
Atomization energy at 0 K (kcal/mol): -1746.0061419601
Atomization energy at 298.15 K (kcal/mol): -1757.4086079991
Atomization enthalpy at 298.15 K (kcal/mol): -1767.483892503
Atomization free energy at 298.15 K (kcal/mol): -1622.7276063471