Molecule SMILES: CCC1C(OC)C2CN12
Rotational constants A, B, C (GHz): 2.16507, 1.43381, 1.00448
Dipole moment mu (Debye): 1.7077
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1284.6637
Zero-point vibrational energy (Hartree): 0.193521
Internal energy at 0 K (Hartree): -404.292397
Internal energy at 298.15 K (Hartree): -404.282817
Enthalpy at 298.15 K (Hartree): -404.281872
Free energy at 298.15 K (Hartree): -404.32704
Heat capacity at 298.15 K (cal/mol K): 35.324
Atomization energy at 0 K (kcal/mol): -2016.1889270361
Atomization energy at 298.15 K (kcal/mol): -2029.7299437471
Atomization enthalpy at 298.15 K (kcal/mol): -2042.177212271
Atomization free energy at 298.15 K (kcal/mol): -1868.308273569