Molecule SMILES: CC1C2OC2C11CN1C
Rotational constants A, B, C (GHz): 2.7072, 1.43454, 1.20397
Dipole moment mu (Debye): 1.9015
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1124.6106
Zero-point vibrational energy (Hartree): 0.169483
Internal energy at 0 K (Hartree): -403.073768
Internal energy at 298.15 K (Hartree): -403.065119
Enthalpy at 298.15 K (Hartree): -403.064175
Free energy at 298.15 K (Hartree): -403.10665
Heat capacity at 298.15 K (cal/mol K): 33.425
Atomization energy at 0 K (kcal/mol): -1879.339881789
Atomization energy at 298.15 K (kcal/mol): -1891.688003891
Atomization enthalpy at 298.15 K (kcal/mol): -1902.949907914
Atomization free energy at 298.15 K (kcal/mol): -1743.725146745