Molecule SMILES: OCCC(=NO)C1CN1
Rotational constants A, B, C (GHz): 2.04338, 1.07655, 0.7506
Dipole moment mu (Debye): 2.1129
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1498.7011
Zero-point vibrational energy (Hartree): 0.158012
Internal energy at 0 K (Hartree): -456.262201
Internal energy at 298.15 K (Hartree): -456.252291
Enthalpy at 298.15 K (Hartree): -456.251347
Free energy at 298.15 K (Hartree): -456.297695
Heat capacity at 298.15 K (cal/mol K): 35.527
Atomization energy at 0 K (kcal/mol): -1712.3032610791
Atomization energy at 298.15 K (kcal/mol): -1722.97028657
Atomization enthalpy at 298.15 K (kcal/mol): -1733.639194588
Atomization free energy at 298.15 K (kcal/mol): -1584.448929838