Molecule SMILES: CCC1CC(O)C(=N)O1
Rotational constants A, B, C (GHz): 2.42471, 1.30223, 1.09748
Dipole moment mu (Debye): 1.9496
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1219.2428
Zero-point vibrational energy (Hartree): 0.171538
Internal energy at 0 K (Hartree): -440.313868
Internal energy at 298.15 K (Hartree): -440.304781
Enthalpy at 298.15 K (Hartree): -440.303837
Free energy at 298.15 K (Hartree): -440.347929
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1893.3289399261
Atomization energy at 298.15 K (kcal/mol): -1905.401585577
Atomization enthalpy at 298.15 K (kcal/mol): -1916.6634896
Atomization free energy at 298.15 K (kcal/mol): -1758.1980143211