Molecule SMILES: OC1CCC11CC(=N)O1
Rotational constants A, B, C (GHz): 3.2399, 1.23425, 1.0604
Dipole moment mu (Debye): 3.9723
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1168.5324
Zero-point vibrational energy (Hartree): 0.147207
Internal energy at 0 K (Hartree): -439.075815
Internal energy at 298.15 K (Hartree): -439.067459
Enthalpy at 298.15 K (Hartree): -439.066514
Free energy at 298.15 K (Hartree): -439.10889
Heat capacity at 298.15 K (cal/mol K): 31.898
Atomization energy at 0 K (kcal/mol): -1744.2911598631
Atomization energy at 298.15 K (kcal/mol): -1755.045409105
Atomization enthalpy at 298.15 K (kcal/mol): -1765.120693609
Atomization free energy at 298.15 K (kcal/mol): -1621.9124721561