Molecule SMILES: COC12CC1CC21CN1
Rotational constants A, B, C (GHz): 2.2124, 1.73393, 1.28576
Dipole moment mu (Debye): 1.0926
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1080.3121
Zero-point vibrational energy (Hartree): 0.17071
Internal energy at 0 K (Hartree): -403.07411
Internal energy at 298.15 K (Hartree): -403.065514
Enthalpy at 298.15 K (Hartree): -403.06457
Free energy at 298.15 K (Hartree): -403.107098
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -1879.5544898671
Atomization energy at 298.15 K (kcal/mol): -1891.9358699461
Atomization enthalpy at 298.15 K (kcal/mol): -1903.197773969
Atomization free energy at 298.15 K (kcal/mol): -1744.006270777