Molecule SMILES: CC1(O)COCC1=NO
Rotational constants A, B, C (GHz): 2.25697, 1.49, 1.11454
Dipole moment mu (Debye): 1.6338
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1135.3669
Zero-point vibrational energy (Hartree): 0.145616
Internal energy at 0 K (Hartree): -476.181369
Internal energy at 298.15 K (Hartree): -476.172115
Enthalpy at 298.15 K (Hartree): -476.171171
Free energy at 298.15 K (Hartree): -476.215221
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -1673.8513920861
Atomization energy at 298.15 K (kcal/mol): -1684.0415107371
Atomization enthalpy at 298.15 K (kcal/mol): -1694.1174227501
Atomization free energy at 298.15 K (kcal/mol): -1551.7042552