Molecule SMILES: Cc1coc(c1C)N
Rotational constants A, B, C (GHz): 3.24968, 1.95672, 1.24216
Dipole moment mu (Debye): 1.5625
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.1768
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 971.8014
Zero-point vibrational energy (Hartree): 0.141646
Internal energy at 0 K (Hartree): -363.901287
Internal energy at 298.15 K (Hartree): -363.892609
Enthalpy at 298.15 K (Hartree): -363.891665
Free energy at 298.15 K (Hartree): -363.934296
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1675.2971728221
Atomization energy at 298.15 K (kcal/mol): -1684.960811422
Atomization enthalpy at 298.15 K (kcal/mol): -1694.444354939
Atomization free energy at 298.15 K (kcal/mol): -1562.260211598