Molecule SMILES: CC1NC1C1(CO)CO1
Rotational constants A, B, C (GHz): 2.88585, 1.12731, 1.06064
Dipole moment mu (Debye): 2.5656
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1248.2444
Zero-point vibrational energy (Hartree): 0.170186
Internal energy at 0 K (Hartree): -440.232692
Internal energy at 298.15 K (Hartree): -440.223452
Enthalpy at 298.15 K (Hartree): -440.222508
Free energy at 298.15 K (Hartree): -440.266777
Heat capacity at 298.15 K (cal/mol K): 34.758
Atomization energy at 0 K (kcal/mol): -1842.390269342
Atomization energy at 298.15 K (kcal/mol): -1854.3669061161
Atomization enthalpy at 298.15 K (kcal/mol): -1865.628810139
Atomization free energy at 298.15 K (kcal/mol): -1707.274403953