Molecule SMILES: CC1N(C)C11CCOC1
Rotational constants A, B, C (GHz): 2.80384, 1.18062, 1.1315
Dipole moment mu (Debye): 2.4017
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1241.6475
Zero-point vibrational energy (Hartree): 0.194088
Internal energy at 0 K (Hartree): -404.322371
Internal energy at 298.15 K (Hartree): -404.313034
Enthalpy at 298.15 K (Hartree): -404.312089
Free energy at 298.15 K (Hartree): -404.356475
Heat capacity at 298.15 K (cal/mol K): 35.042
Atomization energy at 0 K (kcal/mol): -2034.997881802
Atomization energy at 298.15 K (kcal/mol): -2048.6913832001
Atomization enthalpy at 298.15 K (kcal/mol): -2061.138651724
Atomization free energy at 298.15 K (kcal/mol): -1886.779000984