Molecule SMILES: CC12NC1(C#N)C1OC21
Rotational constants A, B, C (GHz): 2.47593, 1.66816, 1.3363
Dipole moment mu (Debye): 5.0819
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 983.8314
Zero-point vibrational energy (Hartree): 0.112119
Internal energy at 0 K (Hartree): -416.745426
Internal energy at 298.15 K (Hartree): -416.737745
Enthalpy at 298.15 K (Hartree): -416.736801
Free energy at 298.15 K (Hartree): -416.777568
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1525.383390195
Atomization energy at 298.15 K (kcal/mol): -1533.8955497801
Atomization enthalpy at 298.15 K (kcal/mol): -1542.192473778
Atomization free energy at 298.15 K (kcal/mol): -1422.423596002