Molecule SMILES: CCN1C2C(C)C2C1=O
Rotational constants A, B, C (GHz): 2.01257, 1.62734, 1.21835
Dipole moment mu (Debye): 3.7465
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1144.8952
Zero-point vibrational energy (Hartree): 0.170296
Internal energy at 0 K (Hartree): -403.146245
Internal energy at 298.15 K (Hartree): -403.137052
Enthalpy at 298.15 K (Hartree): -403.136108
Free energy at 298.15 K (Hartree): -403.180482
Heat capacity at 298.15 K (cal/mol K): 33.981
Atomization energy at 0 K (kcal/mol): -1924.8198515821
Atomization energy at 298.15 K (kcal/mol): -1936.826608788
Atomization enthalpy at 298.15 K (kcal/mol): -1948.088512811
Atomization free energy at 298.15 K (kcal/mol): -1790.055391233