Molecule SMILES: CNc1ccoc1CO
Rotational constants A, B, C (GHz): 1.90379, 1.69454, 0.94033
Dipole moment mu (Debye): 1.6193
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.1828
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1238.2884
Zero-point vibrational energy (Hartree): 0.148156
Internal energy at 0 K (Hartree): -439.095661
Internal energy at 298.15 K (Hartree): -439.08663
Enthalpy at 298.15 K (Hartree): -439.085686
Free energy at 298.15 K (Hartree): -439.12984
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1756.7447034771
Atomization energy at 298.15 K (kcal/mol): -1767.0753841441
Atomization enthalpy at 298.15 K (kcal/mol): -1777.151296157
Atomization free energy at 298.15 K (kcal/mol): -1635.058785706