Molecule SMILES: CCC1OC(=N)C1(C)C
Rotational constants A, B, C (GHz): 2.37139, 1.23228, 1.02657
Dipole moment mu (Debye): 2.681
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1317.7677
Zero-point vibrational energy (Hartree): 0.192401
Internal energy at 0 K (Hartree): -404.36903
Internal energy at 298.15 K (Hartree): -404.358795
Enthalpy at 298.15 K (Hartree): -404.357851
Free energy at 298.15 K (Hartree): -404.404059
Heat capacity at 298.15 K (cal/mol K): 37.721
Atomization energy at 0 K (kcal/mol): -2064.2768242331
Atomization energy at 298.15 K (kcal/mol): -2077.406822549
Atomization enthalpy at 298.15 K (kcal/mol): -2089.854718582
Atomization free energy at 298.15 K (kcal/mol): -1916.63838924