Molecule SMILES: CC(O)C1NCC1=NO
Rotational constants A, B, C (GHz): 2.23765, 1.28836, 0.99998
Dipole moment mu (Debye): 2.4265
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1257.7859
Zero-point vibrational energy (Hartree): 0.157515
Internal energy at 0 K (Hartree): -456.270395
Internal energy at 298.15 K (Hartree): -456.260718
Enthalpy at 298.15 K (Hartree): -456.259774
Free energy at 298.15 K (Hartree): -456.305187
Heat capacity at 298.15 K (cal/mol K): 35.586
Atomization energy at 0 K (kcal/mol): -1717.4450698251
Atomization energy at 298.15 K (kcal/mol): -1728.258304913
Atomization enthalpy at 298.15 K (kcal/mol): -1738.927212931
Atomization free energy at 298.15 K (kcal/mol): -1589.150227266