Molecule SMILES: Cc1c(coc1N)O
Rotational constants A, B, C (GHz): 3.29007, 1.99952, 1.26073
Dipole moment mu (Debye): 1.6526
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 917.9984
Zero-point vibrational energy (Hartree): 0.118121
Internal energy at 0 K (Hartree): -399.822512
Internal energy at 298.15 K (Hartree): -399.814089
Enthalpy at 298.15 K (Hartree): -399.813145
Free energy at 298.15 K (Hartree): -399.855448
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -1489.531918498
Atomization energy at 298.15 K (kcal/mol): -1497.577838896
Atomization enthalpy at 298.15 K (kcal/mol): -1505.875390403
Atomization free energy at 298.15 K (kcal/mol): -1389.5640872171