Molecule SMILES: CCC1(CO)CC2NC12
Rotational constants A, B, C (GHz): 2.19237, 1.47298, 1.07252
Dipole moment mu (Debye): 1.4539
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1217.7319
Zero-point vibrational energy (Hartree): 0.193881
Internal energy at 0 K (Hartree): -404.297825
Internal energy at 298.15 K (Hartree): -404.288324
Enthalpy at 298.15 K (Hartree): -404.28738
Free energy at 298.15 K (Hartree): -404.332113
Heat capacity at 298.15 K (cal/mol K): 36.194
Atomization energy at 0 K (kcal/mol): -2019.5950458881
Atomization energy at 298.15 K (kcal/mol): -2033.18563581
Atomization enthalpy at 298.15 K (kcal/mol): -2045.633531843
Atomization free energy at 298.15 K (kcal/mol): -1871.491626726