Molecule SMILES: CC1OC2CC2C1C#N
Rotational constants A, B, C (GHz): 2.53706, 1.61339, 1.2145
Dipole moment mu (Debye): 3.0635
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1053.9783
Zero-point vibrational energy (Hartree): 0.148287
Internal energy at 0 K (Hartree): -401.951409
Internal energy at 298.15 K (Hartree): -401.943248
Enthalpy at 298.15 K (Hartree): -401.942304
Free energy at 298.15 K (Hartree): -401.984442
Heat capacity at 298.15 K (cal/mol K): 31.01
Atomization energy at 0 K (kcal/mol): -1802.9011279721
Atomization energy at 298.15 K (kcal/mol): -1813.778368978
Atomization enthalpy at 298.15 K (kcal/mol): -1823.854280991
Atomization free energy at 298.15 K (kcal/mol): -1680.752108559