Molecule SMILES: CC1(O)C(O)C1OC=N
Rotational constants A, B, C (GHz): 2.45034, 1.14738, 0.98713
Dipole moment mu (Debye): 2.576
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1266.2169
Zero-point vibrational energy (Hartree): 0.144057
Internal energy at 0 K (Hartree): -476.18714
Internal energy at 298.15 K (Hartree): -476.177045
Enthalpy at 298.15 K (Hartree): -476.1761
Free energy at 298.15 K (Hartree): -476.222365
Heat capacity at 298.15 K (cal/mol K): 36.117
Atomization energy at 0 K (kcal/mol): -1677.4727465251
Atomization energy at 298.15 K (kcal/mol): -1687.135130107
Atomization enthalpy at 298.15 K (kcal/mol): -1697.210414611
Atomization free energy at 298.15 K (kcal/mol): -1556.187179496