Molecule SMILES: CC1C2OC2(C)C2CN12
Rotational constants A, B, C (GHz): 2.71651, 1.60953, 1.29237
Dipole moment mu (Debye): 2.4604
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1067.5662
Zero-point vibrational energy (Hartree): 0.17092
Internal energy at 0 K (Hartree): -403.118911
Internal energy at 298.15 K (Hartree): -403.11069
Enthalpy at 298.15 K (Hartree): -403.109746
Free energy at 298.15 K (Hartree): -403.151136
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1907.6675205761
Atomization energy at 298.15 K (kcal/mol): -1920.28421653
Atomization enthalpy at 298.15 K (kcal/mol): -1931.546120553
Atomization free energy at 298.15 K (kcal/mol): -1771.640512119