Molecule SMILES: CN1C2C1C1(C)OCC21
Rotational constants A, B, C (GHz): 3.02602, 1.45508, 1.2645
Dipole moment mu (Debye): 2.5974
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1097.9357
Zero-point vibrational energy (Hartree): 0.170002
Internal energy at 0 K (Hartree): -403.069348
Internal energy at 298.15 K (Hartree): -403.061134
Enthalpy at 298.15 K (Hartree): -403.06019
Free energy at 298.15 K (Hartree): -403.101491
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -1876.566292009
Atomization energy at 298.15 K (kcal/mol): -1889.187380526
Atomization enthalpy at 298.15 K (kcal/mol): -1900.449284549
Atomization free energy at 298.15 K (kcal/mol): -1740.487827814