Molecule SMILES: c1c(coc1OC=O)N
Rotational constants A, B, C (GHz): 6.49482, 0.83984, 0.76754
Dipole moment mu (Debye): 4.4944
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1394.8404
Zero-point vibrational energy (Hartree): 0.100402
Internal energy at 0 K (Hartree): -473.856041
Internal energy at 298.15 K (Hartree): -473.847798
Enthalpy at 298.15 K (Hartree): -473.846854
Free energy at 298.15 K (Hartree): -473.889876
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1470.3903839621
Atomization energy at 298.15 K (kcal/mol): -1477.660703236
Atomization enthalpy at 298.15 K (kcal/mol): -1485.364631229
Atomization free energy at 298.15 K (kcal/mol): -1374.974502967