Molecule SMILES: Cc1c(ocn1)N(C)C
Rotational constants A, B, C (GHz): 2.55418, 1.36947, 1.09501
Dipole moment mu (Debye): 2.1166
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1196.4029
Zero-point vibrational energy (Hartree): 0.15867
Internal energy at 0 K (Hartree): -419.233868
Internal energy at 298.15 K (Hartree): -419.224469
Enthalpy at 298.15 K (Hartree): -419.223525
Free energy at 298.15 K (Hartree): -419.268566
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1831.199901345
Atomization energy at 298.15 K (kcal/mol): -1842.188211444
Atomization enthalpy at 298.15 K (kcal/mol): -1852.857119462
Atomization free energy at 298.15 K (kcal/mol): -1703.1020966121