Molecule SMILES: CCOC1CN2C(C)C12
Rotational constants A, B, C (GHz): 3.16692, 1.01811, 0.90181
Dipole moment mu (Debye): 1.7139
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1412.7708
Zero-point vibrational energy (Hartree): 0.193366
Internal energy at 0 K (Hartree): -404.296687
Internal energy at 298.15 K (Hartree): -404.287125
Enthalpy at 298.15 K (Hartree): -404.286181
Free energy at 298.15 K (Hartree): -404.331552
Heat capacity at 298.15 K (cal/mol K): 35.359
Atomization energy at 0 K (kcal/mol): -2018.8809406461
Atomization energy at 298.15 K (kcal/mol): -2032.433252519
Atomization enthalpy at 298.15 K (kcal/mol): -2044.881148552
Atomization free energy at 298.15 K (kcal/mol): -1871.139594177