Molecule SMILES: Cc1coc(c1C#N)N
Rotational constants A, B, C (GHz): 1.98789, 1.90419, 0.97925
Dipole moment mu (Debye): 4.1025
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1139.0875
Zero-point vibrational energy (Hartree): 0.113182
Internal energy at 0 K (Hartree): -416.865028
Internal energy at 298.15 K (Hartree): -416.856487
Enthalpy at 298.15 K (Hartree): -416.855543
Free energy at 298.15 K (Hartree): -416.898143
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1600.434721613
Atomization energy at 298.15 K (kcal/mol): -1608.407223458
Atomization enthalpy at 298.15 K (kcal/mol): -1616.704147456
Atomization free energy at 298.15 K (kcal/mol): -1498.085493677