Molecule SMILES: C1COCC(=NO)C1=O
Rotational constants A, B, C (GHz): 2.7711, 1.4225, 1.0116
Dipole moment mu (Debye): 1.44
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1134.4662
Zero-point vibrational energy (Hartree): 0.124192
Internal energy at 0 K (Hartree): -474.988407
Internal energy at 298.15 K (Hartree): -474.980306
Enthalpy at 298.15 K (Hartree): -474.979362
Free energy at 298.15 K (Hartree): -475.021538
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1553.108620342
Atomization energy at 298.15 K (kcal/mol): -1562.245151382
Atomization enthalpy at 298.15 K (kcal/mol): -1571.135071385
Atomization free energy at 298.15 K (kcal/mol): -1443.880011239