Molecule SMILES: CC(C)C1N2CC2C1=O
Rotational constants A, B, C (GHz): 2.40509, 1.47936, 1.02273
Dipole moment mu (Debye): 2.073
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1209.181
Zero-point vibrational energy (Hartree): 0.169796
Internal energy at 0 K (Hartree): -403.126354
Internal energy at 298.15 K (Hartree): -403.117317
Enthalpy at 298.15 K (Hartree): -403.116373
Free energy at 298.15 K (Hartree): -403.160144
Heat capacity at 298.15 K (cal/mol K): 33.978
Atomization energy at 0 K (kcal/mol): -1912.338070063
Atomization energy at 298.15 K (kcal/mol): -1924.4427186731
Atomization enthalpy at 298.15 K (kcal/mol): -1935.704622696
Atomization free energy at 298.15 K (kcal/mol): -1777.293113191