Molecule SMILES: CC1(C2(O1)CN(C2)C)C
Rotational constants A, B, C (GHz): 3.41152, 1.03396, 0.94665
Dipole moment mu (Debye): 2.3825
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1377.5356
Zero-point vibrational energy (Hartree): 0.191136
Internal energy at 0 K (Hartree): -404.314116
Internal energy at 298.15 K (Hartree): -404.304127
Enthalpy at 298.15 K (Hartree): -404.303183
Free energy at 298.15 K (Hartree): -404.348645
Heat capacity at 298.15 K (cal/mol K): 37.25
Atomization energy at 0 K (kcal/mol): -2029.817795007
Atomization energy at 298.15 K (kcal/mol): -2043.102160537
Atomization enthalpy at 298.15 K (kcal/mol): -2055.55005657
Atomization free energy at 298.15 K (kcal/mol): -1881.865605514