Molecule SMILES: Cc1coc(c1N)C
Rotational constants A, B, C (GHz): 3.34074, 1.92388, 1.24215
Dipole moment mu (Debye): 1.6215
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 976.6706
Zero-point vibrational energy (Hartree): 0.141815
Internal energy at 0 K (Hartree): -363.899138
Internal energy at 298.15 K (Hartree): -363.890534
Enthalpy at 298.15 K (Hartree): -363.88959
Free energy at 298.15 K (Hartree): -363.931974
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1673.948655981
Atomization energy at 298.15 K (kcal/mol): -1683.658730247
Atomization enthalpy at 298.15 K (kcal/mol): -1693.142273764
Atomization free energy at 298.15 K (kcal/mol): -1560.8031357