Molecule SMILES: CCN1C2C1C(O)C2C
Rotational constants A, B, C (GHz): 3.00844, 1.10795, 0.9672
Dipole moment mu (Debye): 1.0374
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1342.5607
Zero-point vibrational energy (Hartree): 0.192998
Internal energy at 0 K (Hartree): -404.298196
Internal energy at 298.15 K (Hartree): -404.288539
Enthalpy at 298.15 K (Hartree): -404.287595
Free energy at 298.15 K (Hartree): -404.332577
Heat capacity at 298.15 K (cal/mol K): 36.513
Atomization energy at 0 K (kcal/mol): -2019.8278517271
Atomization energy at 298.15 K (kcal/mol): -2033.3205502451
Atomization enthalpy at 298.15 K (kcal/mol): -2045.768446278
Atomization free energy at 298.15 K (kcal/mol): -1871.7827909021