Molecule SMILES: CC12OC1(C#N)C1NC21
Rotational constants A, B, C (GHz): 2.50991, 1.67611, 1.32012
Dipole moment mu (Debye): 5.0353
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 988.3722
Zero-point vibrational energy (Hartree): 0.111873
Internal energy at 0 K (Hartree): -416.743548
Internal energy at 298.15 K (Hartree): -416.73585
Enthalpy at 298.15 K (Hartree): -416.734906
Free energy at 298.15 K (Hartree): -416.775681
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1524.204928293
Atomization energy at 298.15 K (kcal/mol): -1532.706420225
Atomization enthalpy at 298.15 K (kcal/mol): -1541.003344223
Atomization free energy at 298.15 K (kcal/mol): -1421.239486519