Molecule SMILES: COC1CN2CC12C#N
Rotational constants A, B, C (GHz): 2.13833, 1.60383, 1.10034
Dipole moment mu (Debye): 3.7535
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1126.8919
Zero-point vibrational energy (Hartree): 0.135635
Internal energy at 0 K (Hartree): -417.960449
Internal energy at 298.15 K (Hartree): -417.951934
Enthalpy at 298.15 K (Hartree): -417.95099
Free energy at 298.15 K (Hartree): -417.993991
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1659.969637988
Atomization energy at 298.15 K (kcal/mol): -1669.735560555
Atomization enthalpy at 298.15 K (kcal/mol): -1679.218476563
Atomization free energy at 298.15 K (kcal/mol): -1544.517394623