Molecule SMILES: CC1(OC2CC12)C1CN1
Rotational constants A, B, C (GHz): 3.11349, 1.43865, 1.22003
Dipole moment mu (Debye): 1.7661
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1092.7152
Zero-point vibrational energy (Hartree): 0.170774
Internal energy at 0 K (Hartree): -403.079251
Internal energy at 298.15 K (Hartree): -403.070917
Enthalpy at 298.15 K (Hartree): -403.069973
Free energy at 298.15 K (Hartree): -403.111961
Heat capacity at 298.15 K (cal/mol K): 32.702
Atomization energy at 0 K (kcal/mol): -1882.7805136361
Atomization energy at 298.15 K (kcal/mol): -1895.326301073
Atomization enthalpy at 298.15 K (kcal/mol): -1906.588205096
Atomization free energy at 298.15 K (kcal/mol): -1747.057847044