Molecule SMILES: CC1COC2(C)CN1C2
Rotational constants A, B, C (GHz): 3.30673, 1.39108, 1.20577
Dipole moment mu (Debye): 0.2608
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1138.1502
Zero-point vibrational energy (Hartree): 0.195083
Internal energy at 0 K (Hartree): -404.3211
Internal energy at 298.15 K (Hartree): -404.312681
Enthalpy at 298.15 K (Hartree): -404.311737
Free energy at 298.15 K (Hartree): -404.353344
Heat capacity at 298.15 K (cal/mol K): 34.083
Atomization energy at 0 K (kcal/mol): -2034.2003178631
Atomization energy at 298.15 K (kcal/mol): -2048.469872523
Atomization enthalpy at 298.15 K (kcal/mol): -2060.917768556
Atomization free energy at 298.15 K (kcal/mol): -1884.814270305