Molecule SMILES: CN(C)c1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 3.89804, 1.09421, 0.87233
Dipole moment mu (Debye): 1.414
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.1678
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1309.0374
Zero-point vibrational energy (Hartree): 0.148036
Internal energy at 0 K (Hartree): -435.298221
Internal energy at 298.15 K (Hartree): -435.289042
Enthalpy at 298.15 K (Hartree): -435.288098
Free energy at 298.15 K (Hartree): -435.331958
Heat capacity at 298.15 K (cal/mol K): 33.942
Atomization energy at 0 K (kcal/mol): -1722.977816678
Atomization energy at 298.15 K (kcal/mol): -1733.214998504
Atomization enthalpy at 298.15 K (kcal/mol): -1743.290910517
Atomization free energy at 298.15 K (kcal/mol): -1600.654349763