Molecule SMILES: CN(C)c1ccco1
Rotational constants A, B, C (GHz): 4.57762, 1.63878, 1.24816
Dipole moment mu (Debye): 1.2822
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.177
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 972.6128
Zero-point vibrational energy (Hartree): 0.142581
Internal energy at 0 K (Hartree): -363.87875
Internal energy at 298.15 K (Hartree): -363.870863
Enthalpy at 298.15 K (Hartree): -363.869919
Free energy at 298.15 K (Hartree): -363.91105
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1661.1550024891
Atomization energy at 298.15 K (kcal/mol): -1671.315000708
Atomization enthalpy at 298.15 K (kcal/mol): -1680.798544225
Atomization free energy at 298.15 K (kcal/mol): -1547.673137384