Molecule SMILES: O=C1OC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.16358, 1.56731, 1.371
Dipole moment mu (Debye): 3.804
Isotropic polarizability alpha (Bohr^3): 57.0
HOMO energy (Hartree): -0.3031
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 839.9038
Zero-point vibrational energy (Hartree): 0.072025
Internal energy at 0 K (Hartree): -397.398704
Internal energy at 298.15 K (Hartree): -397.392401
Enthalpy at 298.15 K (Hartree): -397.391457
Free energy at 298.15 K (Hartree): -397.42935
Heat capacity at 298.15 K (cal/mol K): 23.093
Atomization energy at 0 K (kcal/mol): -1224.2738240541
Atomization energy at 298.15 K (kcal/mol): -1230.095852556
Atomization enthalpy at 298.15 K (kcal/mol): -1236.021420043
Atomization free energy at 298.15 K (kcal/mol): -1149.610920707