Molecule SMILES: CC1OC(CO)C1=NO
Rotational constants A, B, C (GHz): 2.6532, 1.11321, 0.88906
Dipole moment mu (Debye): 2.3021
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1320.95
Zero-point vibrational energy (Hartree): 0.145347
Internal energy at 0 K (Hartree): -476.154809
Internal energy at 298.15 K (Hartree): -476.145244
Enthalpy at 298.15 K (Hartree): -476.1443
Free energy at 298.15 K (Hartree): -476.189562
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -1657.1847530461
Atomization energy at 298.15 K (kcal/mol): -1667.179716398
Atomization enthalpy at 298.15 K (kcal/mol): -1677.255628411
Atomization free energy at 298.15 K (kcal/mol): -1535.6030017691