Molecule SMILES: NC1CC2COC12C#N
Rotational constants A, B, C (GHz): 2.24788, 1.6412, 1.29556
Dipole moment mu (Debye): 3.6309
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1040.4222
Zero-point vibrational energy (Hartree): 0.137303
Internal energy at 0 K (Hartree): -417.978318
Internal energy at 298.15 K (Hartree): -417.970304
Enthalpy at 298.15 K (Hartree): -417.96936
Free energy at 298.15 K (Hartree): -418.010915
Heat capacity at 298.15 K (cal/mol K): 30.476
Atomization energy at 0 K (kcal/mol): -1671.182596309
Atomization energy at 298.15 K (kcal/mol): -1681.262900885
Atomization enthalpy at 298.15 K (kcal/mol): -1690.745816893
Atomization free energy at 298.15 K (kcal/mol): -1555.137356939