Molecule SMILES: CC1C2OC2(C#N)C1C
Rotational constants A, B, C (GHz): 3.15989, 1.26227, 1.06134
Dipole moment mu (Debye): 4.4116
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1171.4675
Zero-point vibrational energy (Hartree): 0.14632
Internal energy at 0 K (Hartree): -401.930619
Internal energy at 298.15 K (Hartree): -401.9218
Enthalpy at 298.15 K (Hartree): -401.920856
Free energy at 298.15 K (Hartree): -401.963914
Heat capacity at 298.15 K (cal/mol K): 32.843
Atomization energy at 0 K (kcal/mol): -1789.855215862
Atomization energy at 298.15 K (kcal/mol): -1800.3195559461
Atomization enthalpy at 298.15 K (kcal/mol): -1810.395467959
Atomization free energy at 298.15 K (kcal/mol): -1667.870603807