Molecule SMILES: CC1OCC(=NO)C1O
Rotational constants A, B, C (GHz): 2.45259, 1.37911, 1.05607
Dipole moment mu (Debye): 1.5953
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1167.3875
Zero-point vibrational energy (Hartree): 0.146099
Internal energy at 0 K (Hartree): -476.180704
Internal energy at 298.15 K (Hartree): -476.171498
Enthalpy at 298.15 K (Hartree): -476.170554
Free energy at 298.15 K (Hartree): -476.214567
Heat capacity at 298.15 K (cal/mol K): 34.006
Atomization energy at 0 K (kcal/mol): -1673.434098601
Atomization energy at 298.15 K (kcal/mol): -1683.654337684
Atomization enthalpy at 298.15 K (kcal/mol): -1693.730249697
Atomization free energy at 298.15 K (kcal/mol): -1551.2938643141