Molecule SMILES: CC1CCOCC(=N)O1
Rotational constants A, B, C (GHz): 2.07197, 1.70148, 1.01317
Dipole moment mu (Debye): 3.6231
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1201.2139
Zero-point vibrational energy (Hartree): 0.171889
Internal energy at 0 K (Hartree): -440.29189
Internal energy at 298.15 K (Hartree): -440.283209
Enthalpy at 298.15 K (Hartree): -440.282265
Free energy at 298.15 K (Hartree): -440.325351
Heat capacity at 298.15 K (cal/mol K): 32.979
Atomization energy at 0 K (kcal/mol): -1879.5375471241
Atomization energy at 298.15 K (kcal/mol): -1891.864961429
Atomization enthalpy at 298.15 K (kcal/mol): -1903.126865452
Atomization free energy at 298.15 K (kcal/mol): -1744.0301161191