Molecule SMILES: CN(C)Cc1ccon1
Rotational constants A, B, C (GHz): 4.24746, 0.9357, 0.83649
Dipole moment mu (Debye): 3.0647
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1408.5393
Zero-point vibrational energy (Hartree): 0.159206
Internal energy at 0 K (Hartree): -419.182676
Internal energy at 298.15 K (Hartree): -419.173855
Enthalpy at 298.15 K (Hartree): -419.172911
Free energy at 298.15 K (Hartree): -419.217013
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1799.076460617
Atomization energy at 298.15 K (kcal/mol): -1810.427470918
Atomization enthalpy at 298.15 K (kcal/mol): -1821.096378936
Atomization free energy at 298.15 K (kcal/mol): -1670.752125135