Molecule SMILES: OC1CC11CCC(=N)O1
Rotational constants A, B, C (GHz): 3.4909, 1.1641, 1.04465
Dipole moment mu (Debye): 3.7763
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1185.7854
Zero-point vibrational energy (Hartree): 0.147815
Internal energy at 0 K (Hartree): -439.088177
Internal energy at 298.15 K (Hartree): -439.079948
Enthalpy at 298.15 K (Hartree): -439.079004
Free energy at 298.15 K (Hartree): -439.121061
Heat capacity at 298.15 K (cal/mol K): 31.759
Atomization energy at 0 K (kcal/mol): -1752.0484261211
Atomization energy at 298.15 K (kcal/mol): -1762.8823690061
Atomization enthalpy at 298.15 K (kcal/mol): -1772.958281019
Atomization free energy at 298.15 K (kcal/mol): -1629.549884195