Molecule SMILES: CCn1c(coc1=O)N
Rotational constants A, B, C (GHz): 2.07523, 1.83694, 1.05842
Dipole moment mu (Debye): 5.6215
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1122.3239
Zero-point vibrational energy (Hartree): 0.136479
Internal energy at 0 K (Hartree): -455.196418
Internal energy at 298.15 K (Hartree): -455.187581
Enthalpy at 298.15 K (Hartree): -455.186637
Free energy at 298.15 K (Hartree): -455.230268
Heat capacity at 298.15 K (cal/mol K): 32.379
Atomization energy at 0 K (kcal/mol): -1671.366456446
Atomization energy at 298.15 K (kcal/mol): -1680.929693606
Atomization enthalpy at 298.15 K (kcal/mol): -1690.4126096141
Atomization free energy at 298.15 K (kcal/mol): -1555.851462181