Molecule SMILES: CC1(C)COCC2CN12
Rotational constants A, B, C (GHz): 2.32451, 1.71795, 1.33701
Dipole moment mu (Debye): 1.2469
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1080.2793
Zero-point vibrational energy (Hartree): 0.194727
Internal energy at 0 K (Hartree): -404.324491
Internal energy at 298.15 K (Hartree): -404.315834
Enthalpy at 298.15 K (Hartree): -404.31489
Free energy at 298.15 K (Hartree): -404.357024
Heat capacity at 298.15 K (cal/mol K): 34.651
Atomization energy at 0 K (kcal/mol): -2036.3282008821
Atomization energy at 298.15 K (kcal/mol): -2050.4484084
Atomization enthalpy at 298.15 K (kcal/mol): -2062.896304433
Atomization free energy at 298.15 K (kcal/mol): -1887.1235034251