Molecule SMILES: CCOc1c(nco1)C
Rotational constants A, B, C (GHz): 3.16227, 1.09899, 0.84898
Dipole moment mu (Debye): 2.5371
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1374.6486
Zero-point vibrational energy (Hartree): 0.146704
Internal energy at 0 K (Hartree): -439.118793
Internal energy at 298.15 K (Hartree): -439.109562
Enthalpy at 298.15 K (Hartree): -439.108618
Free energy at 298.15 K (Hartree): -439.15411
Heat capacity at 298.15 K (cal/mol K): 32.34
Atomization energy at 0 K (kcal/mol): -1771.2602416651
Atomization energy at 298.15 K (kcal/mol): -1781.465420532
Atomization enthalpy at 298.15 K (kcal/mol): -1791.541332545
Atomization free energy at 298.15 K (kcal/mol): -1650.288429136