Molecule SMILES: C1CN1C12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.74004, 1.30819, 1.20935
Dipole moment mu (Debye): 2.1389
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1093.8565
Zero-point vibrational energy (Hartree): 0.172733
Internal energy at 0 K (Hartree): -403.089189
Internal energy at 298.15 K (Hartree): -403.081779
Enthalpy at 298.15 K (Hartree): -403.080835
Free energy at 298.15 K (Hartree): -403.121106
Heat capacity at 298.15 K (cal/mol K): 30.166
Atomization energy at 0 K (kcal/mol): -1889.016698078
Atomization energy at 298.15 K (kcal/mol): -1902.142303831
Atomization enthalpy at 298.15 K (kcal/mol): -1913.404207854
Atomization free energy at 298.15 K (kcal/mol): -1752.796416849