Molecule SMILES: c1c(coc1CO)N
Rotational constants A, B, C (GHz): 4.98871, 1.31203, 1.06225
Dipole moment mu (Debye): 2.5467
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1062.6667
Zero-point vibrational energy (Hartree): 0.119542
Internal energy at 0 K (Hartree): -399.811999
Internal energy at 298.15 K (Hartree): -399.804188
Enthalpy at 298.15 K (Hartree): -399.803244
Free energy at 298.15 K (Hartree): -399.844429
Heat capacity at 298.15 K (cal/mol K): 28.678
Atomization energy at 0 K (kcal/mol): -1482.934916381
Atomization energy at 298.15 K (kcal/mol): -1491.364872287
Atomization enthalpy at 298.15 K (kcal/mol): -1499.662423794
Atomization free energy at 298.15 K (kcal/mol): -1382.649565546