Molecule SMILES: CCC12NC1COC2C
Rotational constants A, B, C (GHz): 2.19078, 1.48668, 1.22557
Dipole moment mu (Debye): 2.9186
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1178.4738
Zero-point vibrational energy (Hartree): 0.194569
Internal energy at 0 K (Hartree): -404.338703
Internal energy at 298.15 K (Hartree): -404.329541
Enthalpy at 298.15 K (Hartree): -404.328597
Free energy at 298.15 K (Hartree): -404.372466
Heat capacity at 298.15 K (cal/mol K): 35.0
Atomization energy at 0 K (kcal/mol): -2045.24635879
Atomization energy at 298.15 K (kcal/mol): -2059.0496742631
Atomization enthalpy at 298.15 K (kcal/mol): -2071.497570296
Atomization free energy at 298.15 K (kcal/mol): -1896.813497403