Molecule SMILES: CN(C)c1cc(no1)O
Rotational constants A, B, C (GHz): 4.15918, 1.06451, 0.85991
Dipole moment mu (Debye): 3.0508
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1310.2264
Zero-point vibrational energy (Hartree): 0.135512
Internal energy at 0 K (Hartree): -455.13615
Internal energy at 298.15 K (Hartree): -455.127179
Enthalpy at 298.15 K (Hartree): -455.126235
Free energy at 298.15 K (Hartree): -455.170093
Heat capacity at 298.15 K (cal/mol K): 32.362
Atomization energy at 0 K (kcal/mol): -1633.547744034
Atomization energy at 298.15 K (kcal/mol): -1643.0268949881
Atomization enthalpy at 298.15 K (kcal/mol): -1652.509810996
Atomization free energy at 298.15 K (kcal/mol): -1518.0911081061