Molecule SMILES: CC1(C2(N1C)COC2)C
Rotational constants A, B, C (GHz): 2.24875, 1.38701, 1.1937
Dipole moment mu (Debye): 2.0736
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1201.9436
Zero-point vibrational energy (Hartree): 0.191644
Internal energy at 0 K (Hartree): -404.300636
Internal energy at 298.15 K (Hartree): -404.290614
Enthalpy at 298.15 K (Hartree): -404.289669
Free energy at 298.15 K (Hartree): -404.335016
Heat capacity at 298.15 K (cal/mol K): 37.13
Atomization energy at 0 K (kcal/mol): -2021.358973687
Atomization energy at 298.15 K (kcal/mol): -2034.6226314201
Atomization enthalpy at 298.15 K (kcal/mol): -2047.069899944
Atomization free energy at 298.15 K (kcal/mol): -1873.313285353