Molecule SMILES: CC1OC(C=O)C1=NO
Rotational constants A, B, C (GHz): 1.9076, 1.60495, 1.08247
Dipole moment mu (Debye): 2.9397
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1144.5099
Zero-point vibrational energy (Hartree): 0.120777
Internal energy at 0 K (Hartree): -474.961619
Internal energy at 298.15 K (Hartree): -474.952417
Enthalpy at 298.15 K (Hartree): -474.951472
Free energy at 298.15 K (Hartree): -474.996231
Heat capacity at 298.15 K (cal/mol K): 32.333
Atomization energy at 0 K (kcal/mol): -1536.2989092501
Atomization energy at 298.15 K (kcal/mol): -1544.7445528811
Atomization enthalpy at 298.15 K (kcal/mol): -1553.6338453751
Atomization free energy at 298.15 K (kcal/mol): -1427.999640976