Molecule SMILES: CC1C2OC(C#N)C12C
Rotational constants A, B, C (GHz): 2.14891, 1.52482, 1.3312
Dipole moment mu (Debye): 4.4349
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1084.5083
Zero-point vibrational energy (Hartree): 0.146218
Internal energy at 0 K (Hartree): -401.921019
Internal energy at 298.15 K (Hartree): -401.912122
Enthalpy at 298.15 K (Hartree): -401.911178
Free energy at 298.15 K (Hartree): -401.95437
Heat capacity at 298.15 K (cal/mol K): 32.882
Atomization energy at 0 K (kcal/mol): -1783.8311294621
Atomization energy at 298.15 K (kcal/mol): -1794.246523844
Atomization enthalpy at 298.15 K (kcal/mol): -1804.322435857
Atomization free energy at 298.15 K (kcal/mol): -1661.881657911