Molecule SMILES: CC1(C)C2OC2C2CN12
Rotational constants A, B, C (GHz): 2.44129, 1.78935, 1.57662
Dipole moment mu (Debye): 1.044
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 980.4801
Zero-point vibrational energy (Hartree): 0.170842
Internal energy at 0 K (Hartree): -403.112345
Internal energy at 298.15 K (Hartree): -403.104336
Enthalpy at 298.15 K (Hartree): -403.103391
Free energy at 298.15 K (Hartree): -403.144138
Heat capacity at 298.15 K (cal/mol K): 32.496
Atomization energy at 0 K (kcal/mol): -1903.5472964821
Atomization energy at 298.15 K (kcal/mol): -1916.297024344
Atomization enthalpy at 298.15 K (kcal/mol): -1927.558300858
Atomization free energy at 298.15 K (kcal/mol): -1767.249204137