Molecule SMILES: CCc1c(nno1)OC
Rotational constants A, B, C (GHz): 2.57535, 1.30664, 0.92092
Dipole moment mu (Debye): 3.181
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1278.9299
Zero-point vibrational energy (Hartree): 0.134481
Internal energy at 0 K (Hartree): -455.120264
Internal energy at 298.15 K (Hartree): -455.111153
Enthalpy at 298.15 K (Hartree): -455.110209
Free energy at 298.15 K (Hartree): -455.155392
Heat capacity at 298.15 K (cal/mol K): 31.596
Atomization energy at 0 K (kcal/mol): -1623.5791360601
Atomization energy at 298.15 K (kcal/mol): -1632.970435754
Atomization enthalpy at 298.15 K (kcal/mol): -1642.4533517621
Atomization free energy at 298.15 K (kcal/mol): -1508.866098297