Molecule SMILES: N#CC1OC2CC12C#N
Rotational constants A, B, C (GHz): 2.60817, 1.41194, 1.11126
Dipole moment mu (Debye): 3.4688
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1060.7186
Zero-point vibrational energy (Hartree): 0.089159
Internal energy at 0 K (Hartree): -415.57812
Internal energy at 298.15 K (Hartree): -415.570601
Enthalpy at 298.15 K (Hartree): -415.569657
Free energy at 298.15 K (Hartree): -415.610526
Heat capacity at 298.15 K (cal/mol K): 27.364
Atomization energy at 0 K (kcal/mol): -1420.7399893551
Atomization energy at 298.15 K (kcal/mol): -1427.57669991
Atomization enthalpy at 298.15 K (kcal/mol): -1434.687631898
Atomization free energy at 298.15 K (kcal/mol): -1331.31681931