Molecule SMILES: OC12CN3CC(CC1)C23
Rotational constants A, B, C (GHz): 2.55087, 1.96207, 1.43731
Dipole moment mu (Debye): 2.4009
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 968.4689
Zero-point vibrational energy (Hartree): 0.173279
Internal energy at 0 K (Hartree): -403.111894
Internal energy at 298.15 K (Hartree): -403.104499
Enthalpy at 298.15 K (Hartree): -403.103555
Free energy at 298.15 K (Hartree): -403.143558
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1903.264289923
Atomization energy at 298.15 K (kcal/mol): -1916.399308311
Atomization enthalpy at 298.15 K (kcal/mol): -1927.661212334
Atomization free energy at 298.15 K (kcal/mol): -1766.885248917