Molecule SMILES: CC12OC3(C#N)C1NC23
Rotational constants A, B, C (GHz): 3.7832, 1.37988, 1.15208
Dipole moment mu (Debye): 3.6074
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1041.371
Zero-point vibrational energy (Hartree): 0.111676
Internal energy at 0 K (Hartree): -416.707101
Internal energy at 298.15 K (Hartree): -416.699571
Enthalpy at 298.15 K (Hartree): -416.698627
Free energy at 298.15 K (Hartree): -416.738999
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1501.3341077701
Atomization energy at 298.15 K (kcal/mol): -1509.941021214
Atomization enthalpy at 298.15 K (kcal/mol): -1518.237945212
Atomization free energy at 298.15 K (kcal/mol): -1398.221201381